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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-12 22:06:07 UTC

Update Date

2021-09-14 15:47:08 UTC

HMDB ID

HMDB0003502

Secondary Accession Numbers

HMDB03502

Metabolite Identification

Common Name

myo-Inositol hexakisphosphate

Description

myo-Inositol hexakisphosphate is an intermediate in inositol phosphate metabolism. It can be generated from D-myo-inositol 1,3,4,5,6-pentakisphosphate via the enzyme inositol-pentakisphosphate 2-kinase (EC 2.7.1.158). myo-Inositol hexakisphosphate is also known as phytic acid. It can be used clinically as a complexing agent for the removal of traces of heavy metal ions. It acts also as a hypocalcemic agent. Phytic acid is a strong chelator of important minerals such as calcium, magnesium, iron, and zinc and can, therefore, contribute to mineral deficiencies in developing countries. For people with a particularly low intake of essential minerals, especially young children and those in developing countries, this effect can be undesirable. However, dietary mineral chelators help prevent over-mineralization of joints, blood vessels, and other parts of the body, which is most common in older persons. Phytic acid is a plant antioxidant (PMID: 3040709 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000292D          

 36 36  0  0  0  0            999 V2000
 9998.9430 9999.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9430 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6576 9998.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3720 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3721 9999.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.657510000.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6575 9997.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9428 9997.3207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3548 9996.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2280 9997.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5308 9996.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.231310000.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.231810001.0315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.408910001.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.946110001.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.820910001.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2301 9998.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5158 9998.9693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1050 9998.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5153 9999.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6930 9998.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.657110001.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373510001.4407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.960510002.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.090210001.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.786610002.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.083110000.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7991 9999.7904    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.211010000.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7996 9998.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.6241 9999.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0878 9998.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0873 9997.7327    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.9123 9997.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3711 9997.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4992 9997.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 17  1  6  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 22 23  1  0  0  0  0
  6 22  1  6  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  2  0  0  0  0
 27 28  1  0  0  0  0
  5 27  1  6  0  0  0
 33 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  2  0  0  0  0
 32 33  1  0  0  0  0
  4 32  1  6  0  0  0
M  END

HMDB0003502
     RDKit          3D
myo-Inositol hexakisphosphate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.6890    0.9699   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.1934    0.5115 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2208   -1.5690   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.4215    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.1535    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.2932   -0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9868    0.9488   -0.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4431    0.6769   -2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    1.6248   -3.1667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4290    3.0201   -2.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.5700   -4.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.9697   -3.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.4618    0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3188    1.6595    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    3.2700    1.9209 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3453    4.0368    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    3.4152    3.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    3.9278    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.5060    0.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9280    0.8186   -1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    1.4340   -0.8482 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8561    1.2383    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.0623   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.5990   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.9264   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7246   -1.6462    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -2.8541    0.0467 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6379   -3.5253   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -2.2356   -0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -4.0243    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.2036    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6049   -1.1920    1.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -2.6586    2.4973 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5753   -2.3980    3.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -3.5389    1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -3.6023    2.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -2.2282   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    0.4499    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -0.7740   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6971   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.6728   -4.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.0014   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.4379   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    4.2359    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    4.8412    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    0.7527    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    3.1537   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.2027   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.3913   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.7195   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -4.7636    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.2489    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -3.8615    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -4.5389    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 31  6  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  6
  7 40  1  6
 11 41  1  0
 12 42  1  0
 13 43  1  6
 17 44  1  0
 18 45  1  0
 19 46  1  1
 23 47  1  0
 24 48  1  0
 25 49  1  6
 29 50  1  0
 30 51  1  0
 31 52  1  6
 35 53  1  0
 36 54  1  0
M  END


  Mrv1652309042000292D          

 36 36  0  0  0  0            999 V2000
 9998.9430 9999.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9430 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6576 9998.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3720 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3721 9999.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.657510000.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6575 9997.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9428 9997.3207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3548 9996.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2280 9997.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5308 9996.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.231310000.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.231810001.0315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.408910001.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.946110001.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.820910001.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2301 9998.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5158 9998.9693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1050 9998.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5153 9999.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6930 9998.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.657110001.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373510001.4407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.960510002.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.090210001.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.786610002.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.083110000.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7991 9999.7904    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.211010000.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7996 9998.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.6241 9999.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0878 9998.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0873 9997.7327    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.9123 9997.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3711 9997.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4992 9997.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 17  1  6  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 22 23  1  0  0  0  0
  6 22  1  6  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  2  0  0  0  0
 27 28  1  0  0  0  0
  5 27  1  6  0  0  0
 33 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  2  0  0  0  0
 32 33  1  0  0  0  0
  4 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0003502

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-

> <INCHI_KEY>
IMQLKJBTEOYOSI-GPIVLXJGSA-N

> <FORMULA>
C6H18O24P6

> <MOLECULAR_WEIGHT>
660.0353

> <EXACT_MASS>
659.861370576

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.597995468481656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-4.52340584

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5855923317656591

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432375060866935

> <JCHEM_POLAR_SURFACE_AREA>
400.56000000000006

> <JCHEM_REFRACTIVITY>
101.01239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003502
     RDKit          3D
myo-Inositol hexakisphosphate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.6890    0.9699   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.1934    0.5115 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2208   -1.5690   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.4215    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.1535    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.2932   -0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9868    0.9488   -0.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4431    0.6769   -2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    1.6248   -3.1667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4290    3.0201   -2.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.5700   -4.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.9697   -3.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.4618    0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3188    1.6595    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    3.2700    1.9209 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3453    4.0368    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    3.4152    3.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    3.9278    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.5060    0.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9280    0.8186   -1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    1.4340   -0.8482 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8561    1.2383    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.0623   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.5990   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.9264   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7246   -1.6462    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -2.8541    0.0467 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6379   -3.5253   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -2.2356   -0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -4.0243    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.2036    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6049   -1.1920    1.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -2.6586    2.4973 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5753   -2.3980    3.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -3.5389    1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -3.6023    2.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -2.2282   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    0.4499    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -0.7740   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6971   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.6728   -4.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.0014   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.4379   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    4.2359    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    4.8412    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    0.7527    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    3.1537   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.2027   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.3913   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.7195   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -4.7636    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.2489    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -3.8615    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -4.5389    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 31  6  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  6
  7 40  1  6
 11 41  1  0
 12 42  1  0
 13 43  1  6
 17 44  1  0
 18 45  1  0
 19 46  1  1
 23 47  1  0
 24 48  1  0
 25 49  1  6
 29 50  1  0
 30 51  1  0
 31 52  1  6
 35 53  1  0
 36 54  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6948666.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.6948664.742   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.0288663.972   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.3618664.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8667.3618666.282   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.0278667.053   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8666.0278662.435   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0    8664.6938661.665   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0    8665.4628660.336   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8663.3598662.435   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8663.9248660.336   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8663.3658667.052   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0    8663.3668668.592   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0    8661.8308668.591   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8664.6998669.363   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8662.5998669.923   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8663.3638663.972   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0    8662.0298664.743   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0    8661.2638663.412   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8662.0298666.283   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8660.4948664.744   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8666.0278668.585   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0    8667.3648669.356   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0    8666.5938670.689   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8668.7028668.585   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8668.1358670.689   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8668.6888667.048   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0    8670.0258666.275   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0    8670.7948667.610   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8670.0268664.731   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8671.5658666.274   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8668.6978663.978   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0    8668.6968662.434   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0    8670.2368662.435   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8667.3598661.661   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8669.4658661.100   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   27                                                  
CONECT    6    1    5   22                                                  
CONECT    7    8    3                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    1   13                                                       
CONECT   13   16   15   14   12                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18    2                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   23    6                                                       
CONECT   23   26   25   24   22                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28    5                                                       
CONECT   28   31   30   29   27                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33    4                                                       
CONECT   33   36   35   34   32                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0003502
HETATM    1  O1  UNL     1      -4.689   0.970  -0.210  1.00  0.00           O  
HETATM    2  P1  UNL     1      -4.039  -0.193   0.511  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.221  -1.569  -0.448  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.890  -0.421   1.951  1.00  0.00           O  
HETATM    5  O4  UNL     1      -2.448   0.153   0.868  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.557  -0.293  -0.130  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.987   0.949  -0.771  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.443   0.677  -2.007  1.00  0.00           O  
HETATM    9  P2  UNL     1      -1.229   1.625  -3.167  1.00  0.00           P  
HETATM   10  O6  UNL     1      -1.429   3.020  -2.658  1.00  0.00           O  
HETATM   11  O7  UNL     1      -0.345   1.570  -4.592  1.00  0.00           O  
HETATM   12  O8  UNL     1      -2.786   0.970  -3.438  1.00  0.00           O  
HETATM   13  C3  UNL     1       0.106   1.462   0.137  1.00  0.00           C  
HETATM   14  O9  UNL     1      -0.319   1.659   1.432  1.00  0.00           O  
HETATM   15  P3  UNL     1      -0.192   3.270   1.921  1.00  0.00           P  
HETATM   16  O10 UNL     1      -1.345   4.037   1.325  1.00  0.00           O  
HETATM   17  O11 UNL     1      -0.137   3.415   3.595  1.00  0.00           O  
HETATM   18  O12 UNL     1       1.236   3.928   1.250  1.00  0.00           O  
HETATM   19  C4  UNL     1       1.266   0.506   0.035  1.00  0.00           C  
HETATM   20  O13 UNL     1       1.928   0.819  -1.175  1.00  0.00           O  
HETATM   21  P4  UNL     1       3.487   1.434  -0.848  1.00  0.00           P  
HETATM   22  O14 UNL     1       3.856   1.238   0.589  1.00  0.00           O  
HETATM   23  O15 UNL     1       3.500   3.062  -1.310  1.00  0.00           O  
HETATM   24  O16 UNL     1       4.566   0.599  -1.842  1.00  0.00           O  
HETATM   25  C5  UNL     1       0.872  -0.926  -0.027  1.00  0.00           C  
HETATM   26  O17 UNL     1       1.725  -1.646   0.831  1.00  0.00           O  
HETATM   27  P5  UNL     1       2.562  -2.854   0.047  1.00  0.00           P  
HETATM   28  O18 UNL     1       1.638  -3.525  -0.968  1.00  0.00           O  
HETATM   29  O19 UNL     1       3.867  -2.236  -0.799  1.00  0.00           O  
HETATM   30  O20 UNL     1       3.070  -4.024   1.169  1.00  0.00           O  
HETATM   31  C6  UNL     1      -0.532  -1.204   0.438  1.00  0.00           C  
HETATM   32  O21 UNL     1      -0.605  -1.192   1.822  1.00  0.00           O  
HETATM   33  P6  UNL     1      -1.002  -2.659   2.497  1.00  0.00           P  
HETATM   34  O22 UNL     1      -1.575  -2.398   3.884  1.00  0.00           O  
HETATM   35  O23 UNL     1      -2.124  -3.539   1.637  1.00  0.00           O  
HETATM   36  O24 UNL     1       0.393  -3.602   2.710  1.00  0.00           O  
HETATM   37  H1  UNL     1      -3.517  -2.228  -0.339  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.875   0.450   2.446  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.205  -0.774  -0.910  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.785   1.697  -0.809  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.112   0.673  -4.628  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.726   0.001  -3.628  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.436   2.438  -0.277  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.597   4.236   3.881  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.068   4.841   0.928  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.958   0.753   0.875  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.059   3.154  -2.174  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.197   1.203  -2.318  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.006  -1.391  -1.038  1.00  0.00           H  
HETATM   50  H14 UNL     1       4.704  -2.720  -0.599  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.517  -4.764   0.645  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.770  -2.249   0.106  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.837  -3.862   0.768  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.076  -4.539   2.809  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   37
CONECT    4   38
CONECT    5    6
CONECT    6    7   31   39
CONECT    7    8   13   40
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   41
CONECT   12   42
CONECT   13   14   19   43
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   44
CONECT   18   45
CONECT   19   20   25   46
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   47
CONECT   24   48
CONECT   25   26   31   49
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   50
CONECT   30   51
CONECT   31   32   52
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35   53
CONECT   36   54
END

HMDB0003502
     RDKit          3D
myo-Inositol hexakisphosphate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.6890    0.9699   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.1934    0.5115 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2208   -1.5690   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.4215    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.1535    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.2932   -0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9868    0.9488   -0.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4431    0.6769   -2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    1.6248   -3.1667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4290    3.0201   -2.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.5700   -4.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.9697   -3.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.4618    0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3188    1.6595    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    3.2700    1.9209 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3453    4.0368    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    3.4152    3.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    3.9278    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.5060    0.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9280    0.8186   -1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    1.4340   -0.8482 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8561    1.2383    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.0623   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.5990   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.9264   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7246   -1.6462    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -2.8541    0.0467 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6379   -3.5253   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -2.2356   -0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -4.0243    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.2036    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6049   -1.1920    1.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -2.6586    2.4973 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5753   -2.3980    3.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -3.5389    1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -3.6023    2.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -2.2282   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    0.4499    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -0.7740   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6971   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.6728   -4.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.0014   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.4379   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    4.2359    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    4.8412    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    0.7527    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    3.1537   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.2027   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.3913   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.7195   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -4.7636    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.2489    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -3.8615    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -4.5389    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 31  6  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  6
  7 40  1  6
 11 41  1  0
 12 42  1  0
 13 43  1  6
 17 44  1  0
 18 45  1  0
 19 46  1  1
 23 47  1  0
 24 48  1  0
 25 49  1  6
 29 50  1  0
 30 51  1  0
 31 52  1  6
 35 53  1  0
 36 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphate	ChEBI
1D-Myo-inositol hexakisphosphate	ChEBI
Acide fytique	ChEBI
Acido fitico	ChEBI
Acidum fyticum	ChEBI
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphate	ChEBI
Inosithexaphosphorsaeure	ChEBI
Myo-inositol 1,2,3,4,5,6-hexakisphosphate	ChEBI
Phytate	ChEBI
Phytic acid	ChEBI
Phytine	ChEBI
Saeure des phytins	ChEBI
Inositol 1,2,3,4,5,6-hexakisphosphate	Kegg
1D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acid	Generator
1D-Myo-inositol hexakisphosphoric acid	Generator
D-Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acid	Generator
Myo-inositol 1,2,3,4,5,6-hexakisphosphoric acid	Generator
Inositol 1,2,3,4,5,6-hexakisphosphoric acid	Generator
Myo-inositol hexakisphosphoric acid	Generator
Inositol hexakis(phosphate)	HMDB
Inositol hexaphosphate	HMDB
Meso-inositol hexaphosphate	HMDB
Myo-inositol hexakis(phosphate)	HMDB
Myo-inositol hexaphosphate	HMDB
IP6	HMDB
InsP6	HMDB
myo-Inositol hexakisphosphate	HMDB

Chemical Formula

C₆H₁₈O₂₄P₆

Average Molecular Weight

660.0353

Monoisotopic Molecular Weight

659.861370576

IUPAC Name

{[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

83-86-3

SMILES

OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O

InChI Identifier

InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-

InChI Key

IMQLKJBTEOYOSI-GPIVLXJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol hexakisphosphates (CHEBI:17401 )

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 11417869)

Excreta

Urine (PMID: 11417869)

Organ

Cellular substructure

Nucleus (HMDB: HMDB0003502)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003502)

Source

Endogenous

Endogenous (HMDB: HMDB0003502)

Plant

Exogenous

Food

Food (HMDB: HMDB0003502)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Inositol Metabolism (HMDB: HMDB0003502)
Inositol Phosphate Metabolism (HMDB: HMDB0003502)
Inositol Phosphate Metabolism (PathBank: SMP0002394)
Inositol Metabolism (PathBank: SMP0002397)
Phytate Biosynthesis (PathBank: SMP0012028)

Inositol Metabolism (HMDB: HMDB0003502)

Role

Biological role

Indirect biological role

antioxidant (HMDB: HMDB0003502)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0003502)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-4.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-12	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	400.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.01 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.303	30932474
DeepCCS	[M-H]-	172.421	30932474
DeepCCS	[M-2H]-	205.848	30932474
DeepCCS	[M+Na]+	180.043	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	214.2	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
myo-Inositol hexakisphosphate	OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	4081.3	Standard polar	33892256
myo-Inositol hexakisphosphate	OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	3486.2	Standard non polar	33892256
myo-Inositol hexakisphosphate	OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	5358.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
myo-Inositol hexakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4080.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4387.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7481.6	Standard polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4080.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4387.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7481.6	Standard polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4080.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4387.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7481.6	Standard polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4080.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4387.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7481.6	Standard polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4080.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4387.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7481.6	Standard polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4080.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4387.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7481.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4381.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	7032.7	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4081.4	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4081.1	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4380.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4381.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	7032.7	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4081.4	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #14	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4081.1	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #14	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4380.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #14	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4081.8	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4381.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	7032.7	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4081.1	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4380.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4081.8	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4381.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	7032.7	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4081.8	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4081.8	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	4381.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	7032.7	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4081.1	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4380.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4081.4	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4081.1	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4380.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4081.8	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4381.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	7032.7	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4081.8	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4380.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4081.1	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4380.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	7062.6	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4132.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4362.4	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4132.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4363.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #19	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4132.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #19	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4362.4	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #19	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #21	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #21	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #21	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #22	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #22	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #22	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #25	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #25	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #25	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #26	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4132.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #26	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4362.4	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #26	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #27	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #27	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #27	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #28	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #28	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #28	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #29	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4132.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #29	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4363.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #29	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #30	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #30	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #30	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #31	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #31	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #31	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #32	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #32	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #32	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #33	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #33	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #33	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #34	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #34	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #34	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #35	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4097.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #35	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4361.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #35	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #36	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #36	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #36	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #37	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #37	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #37	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #38	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #38	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.7	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #38	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #39	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #39	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #39	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #40	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #40	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #40	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #41	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #41	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #41	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #42	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4132.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #42	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4362.4	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #42	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #43	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #43	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #43	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #44	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #44	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #44	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #45	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #45	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #45	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #46	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4132.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #46	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4362.4	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #46	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #47	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4096.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #47	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #47	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #48	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #48	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #48	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #49	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #49	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #49	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #50	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #50	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #50	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4097.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4361.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	6726.7	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	4132.9	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	4362.4	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4132.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4363.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	6756.4	Standard polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4311.0	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4494.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7530.0	Standard polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4311.0	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4494.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7530.0	Standard polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4311.0	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4494.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7530.0	Standard polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4311.0	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4494.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7530.0	Standard polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4311.0	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4494.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7530.0	Standard polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4311.0	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4494.6	Standard non polar	33892256
myo-Inositol hexakisphosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7530.0	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4376.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4565.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	7134.0	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4445.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4573.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	4444.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	4572.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4376.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4565.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	7134.0	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4445.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4573.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	4444.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	4572.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4445.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4572.3	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	7150.3	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4376.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4565.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	7134.0	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4444.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4572.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4445.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4572.3	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	7150.3	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4376.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4565.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	7134.0	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4445.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4572.3	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	7150.3	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4445.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4572.3	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	7150.3	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4376.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4565.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	7134.0	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	4444.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	4572.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4445.2	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4573.0	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	4444.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	4572.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	7150.4	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4445.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4572.3	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	7150.3	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4376.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4565.1	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	7134.0	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4445.3	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4572.3	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7150.3	Standard polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	4444.7	Semi standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	4572.8	Standard non polar	33892256
myo-Inositol hexakisphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	7150.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol hexakisphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9010130000-79789c04eb088a4921f4	2016-09-22	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate n/a 46V, negative-QTOF	splash10-001i-0010900000-46d89c793fba346cf7e9	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate n/a 46V, negative-QTOF	splash10-001i-1009000000-46b7a4c75bff46979e0b	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate n/a 46V, negative-QTOF	splash10-001i-0009100000-cf2ce2a974b658d7c328	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate n/a 46V, negative-QTOF	splash10-08gi-0977000000-41fc9434c05c6ae2e583	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate n/a 46V, negative-QTOF	splash10-001i-0000900000-dbb6ef62e0f42b07be5d	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate n/a 46V, negative-QTOF	splash10-0udi-0109000000-6a74302cf09c82ed2c60	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 27V, negative-QTOF	splash10-0a4i-0000009000-486f077b60ab3f17a02c	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 34V, negative-QTOF	splash10-0a4i-0000019000-0705d658e5a0a9dc9309	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 42V, negative-QTOF	splash10-08fr-0000297000-94fd4b547fb4f498fede	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 50V, negative-QTOF	splash10-03di-0000591000-4bb0e70b029e9a7198b3	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 55V, negative-QTOF	splash10-03di-0001960000-f20e432fbb20c7fb2757	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 65V, negative-QTOF	splash10-01q9-0213910000-3eb56c68248fd7fab97a	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 68V, negative-QTOF	splash10-01q9-0314910000-b5ff058b03b1800f858a	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 75V, negative-QTOF	splash10-06si-1626900000-3adb5220231709ac850b	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 81V, negative-QTOF	splash10-0a7i-2926500000-58768ea75ae02711d398	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 89V, negative-QTOF	splash10-0a6r-3914200000-f28cba023fc51560b41d	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 95V, negative-QTOF	splash10-0a6r-4915200000-f41fea66cbae73b15170	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 104V, negative-QTOF	splash10-056r-8914100000-bfe3540072adbf7a7254	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol hexakisphosphate Orbitrap 112V, negative-QTOF	splash10-056r-9713000000-00685357fa2376ac868f	2020-07-21	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol hexakisphosphate 10V, Positive-QTOF	splash10-03di-2000029000-170b59b987d1793da521	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol hexakisphosphate 20V, Positive-QTOF	splash10-03di-2000029000-2abfcb8b1f82e5ed9d0f	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol hexakisphosphate 40V, Positive-QTOF	splash10-03di-5000910000-898702e2b03bf951e93b	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol hexakisphosphate 10V, Negative-QTOF	splash10-0a4i-4000009000-9f6af14cfd403477a602	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol hexakisphosphate 20V, Negative-QTOF	splash10-004i-9000002000-e40f60df66da33ed1adc	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol hexakisphosphate 40V, Negative-QTOF	splash10-004i-9000000000-4637889507d0d883c7be	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Nucleus

Biospecimen Locations

Blood
Urine

Tissue Locations

Liver
Pancreas
Prostate
Spleen

Pathways

Name	SMPDB/PathBank	KEGG
Inositol phosphate metabolism	Not Available
Inositol Phosphate Metabolism

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.34 (0.21-0.46) uM	Adult (>18 years old)	Both	Normal	11417869	details
Urine	Detected and Quantified	2.39 (0.65-3.82) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	11417869	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000374

KNApSAcK ID

Not Available

Chemspider ID

16735966

KEGG Compound ID

C01204

BioCyc ID

MI-HEXAKISPHOSPHATE

BiGG ID

Not Available

Wikipedia Link

Phytic_acid

METLIN ID

Not Available

PubChem Compound

890

PDB ID

I6P

ChEBI ID

17401

Food Biomarker Ontology

Not Available

VMH ID

MINOHP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Mitsuhashi Naoto; Ohnishi Miwa; Sekiguchi Yoko; Kwon Yong-Uk; Chang Young-Tae; Chung Sung-Kee; Inoue Yoshinori; Reid Robert J; Yagisawa Hitoshi; Mimura Tetsuro Phytic acid synthesis and vacuolar accumulation in suspension-cultured cells of Catharanthus roseus induced by high concentration of inorganic phosphate and cations. Plant physiology (2005), 138(3), 1607-14.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Hirano T, Tomiyoshi K, Take H, Watanabe N, Oriuchi N, Inoue T, Naruse M, Endo K: Reversible functional asplenia. Autoimmune hemolytic anemia with thrombocytopenia in chronic lymphocytic leukemia. Clin Nucl Med. 1994 Aug;19(8):693-5. [PubMed:7955748 ]
Ikeda K, Tsuji H, Nomiyama K, Ishitsuka T, Murai K, Akagi K, Fujishima M, Ichiya Y, Shiraishi A, Tsubota Y: [A case of alcoholic cirrhosis demonstrating long-term poor-visualization of the hepatic image on 99mTc-phytate scintigraphy]. Fukuoka Igaku Zasshi. 1990 Apr;81(4):186-91. [PubMed:2379909 ]
Fox CH, Eberl M: Phytic acid (IP6), novel broad spectrum anti-neoplastic agent: a systematic review. Complement Ther Med. 2002 Dec;10(4):229-34. [PubMed:12594974 ]
Balashov AT, Mendeleev IM: [Roentgenoradiological and ultrasonic diagnosis of liver and spleen involvement in patients with Hodgkin's disease]. Ter Arkh. 1988;60(9):73-6. [PubMed:3064339 ]
Dilworth LL, Omoruyi FO, Simon OR, Morrison EY, Asemota HN: The effect of phytic acid on the levels of blood glucose and some enzymes of carbohydrate and lipid metabolism. West Indian Med J. 2005 Mar;54(2):102-6. [PubMed:15999878 ]
Shiomi S, Kuroki T, Ueda T, Ikeoka N, Kobayashi K, Ochi H: Hypereosinophilic syndrome appearing as a focal defect on liver scan. Ann Nucl Med. 1991 Nov;5(4):171-3. [PubMed:1797073 ]
Groshar D, Slobodin G, Zuckerman E: Quantitation of liver and spleen uptake of (99m)Tc-phytate colloid using SPECT: detection of liver cirrhosis. J Nucl Med. 2002 Mar;43(3):312-7. [PubMed:11884489 ]
Takashima H, Egawa M, Imao T, Fukuda M, Yokoyama K, Namiki M: Validity of sentinel lymph node concept for patients with prostate cancer. J Urol. 2004 Jun;171(6 Pt 1):2268-71. [PubMed:15126800 ]
Shiomi S, Kuroki T, Kitada T, Nakajima S, Kobayashi K, Ochi H: Finding of right hepatic vein focal defect in liver scan of a patient with veno-occlusive disease. Clin Nucl Med. 1993 Nov;18(11):958-60. [PubMed:8269677 ]
Kume N, Suga K, Nishigauchi K, Uchisako H, Sugano A, Fujita T, Nakanishi T, Hamasaki T, Suzuki T: [Evaluation of pancreatic cancers using thallium-201 single photon emission computed tomography]. Nihon Igaku Hoshasen Gakkai Zasshi. 1995 Aug;55(9):682-9. [PubMed:7478955 ]
Morita S, Nishi F, Kajiwara Y, Dannoura R, Oshibuchi M, Kikuchi S, Ohtake H, Takeoka A: [A case report of horseshoe kidney incidentally detected by Tc-99m-phytate liver scintigraphy]. Rinsho Hoshasen. 1984 Mar;29(3):427-9. [PubMed:6748283 ]
Nishiguchi S, Habu D, Ishizu H, Iwata Y, Tatsumi N, Enomoto M, Minamitani S, Fukuda K, Tamori A, Takeda T, Shiomi S, Kawabe J, Ochi H: Accessory spleen in the pelvis diagnosed by Tc-99m phytate scintigraphy. Ann Nucl Med. 2001 Jun;15(3):263-5. [PubMed:11545199 ]
Ohta H, Kohno K, Kojima N, Ihara N, Ishigaki T, Todo G, Komibuchi T: A case of diaphragm hernia containing accessory spleen and great omentum detected by Tc-99m phytate scintigraphy. Ann Nucl Med. 1999 Oct;13(5):347-9. [PubMed:10582805 ]
Irisawa A, Obara K, Bhutani MS, Saito A, Shishido H, Shibukawa G, Takagi T, Yamamoto G, Seino O, Shishido F, Kasukawa R, Sato Y: Role of para-esophageal collateral veins in patients with portal hypertension based on the results of endoscopic ultrasonography and liver scintigraphy analysis. J Gastroenterol Hepatol. 2003 Mar;18(3):309-14. [PubMed:12603532 ]
Graf E, Empson KL, Eaton JW: Phytic acid. A natural antioxidant. J Biol Chem. 1987 Aug 25;262(24):11647-50. [PubMed:3040709 ]

Enzymes

Enzyme Details

1. Sedoheptulokinase

General function:: Involved in phosphotransferase activity, alcohol group as acceptor
Specific function:: Acts as a modulator of macrophage activation through control of glucose metabolism (By similarity).
Gene Name:: SHPK
Uniprot ID:: Q9UHJ6
Molecular weight:: 51504.425

Enzyme Details

2. Multiple inositol polyphosphate phosphatase 1

General function:: Involved in acid phosphatase activity
Specific function:: Acts as a phosphoinositide 5- and phosphoinositide 6-phosphatase and regulates cellular levels of inositol pentakisphosphate (InsP5) and inositol hexakisphosphate (InsP6). Also acts as a 2,3-bisphosphoglycerate 3-phosphatase, by mediating the dephosphorylation of 2,3-bisphosphoglycerate (2,3-BPG) to produce phospho-D-glycerate without formation of 3-phosphoglycerate. May play a role in bone development (endochondral ossification).
Gene Name:: MINPP1
Uniprot ID:: Q9UNW1
Molecular weight:: 34660.555

Reactions

myo-Inositol hexakisphosphate + Water → myo-inositol pentakisphosphate (mixed isomers) + Phosphate	details

Enzyme Details

3. Diphosphoinositol polyphosphate phosphohydrolase 3-beta

General function:: Involved in hydrolase activity
Specific function:: Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate), suggesting that it may play a role in signal transduction. Also able to catalyze the hydrolysis of dinucleoside oligophosphates, with Ap6A and Ap5A being the preferred substrates. The major reaction products are ADP and p4a from Ap6A and ADP and ATP from Ap5A. Also able to hydrolyze 5-phosphoribose 1-diphosphate.
Gene Name:: NUDT11
Uniprot ID:: Q96G61
Molecular weight:: 18558.835

Enzyme Details

4. Diphosphoinositol polyphosphate phosphohydrolase 1

General function:: Involved in hydrolase activity
Specific function:: Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate) and [PP]2-InsP4 (bisdiphosphoinositol tetrakisphosphate), suggesting that it may play a role in signal transduction. InsP6 (inositol hexakisphophate) is not a substrate. Acts as a negative regulator of the ERK1/2 pathway. Also able to catalyze the hydrolysis of dinucleoside oligophosphates, with Ap6A and Ap5A being the preferred substrates. The major reaction products are ADP and p4a from Ap6A and ADP and ATP from Ap5A. Also able to hydrolyze 5-phosphoribose 1-diphosphate.
Gene Name:: NUDT3
Uniprot ID:: O95989
Molecular weight:: 19470.855

Enzyme Details

5. Diphosphoinositol polyphosphate phosphohydrolase 2

General function:: Involved in hydrolase activity
Specific function:: Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate), PP-InsP4 and [PP]2-InsP4 (bisdiphosphoinositol tetrakisphosphate), suggesting that it may play a role in signal transduction. Also able to catalyze the hydrolysis of dinucleoside oligophosphate Ap6A, but not Ap5A. The major reaction products are ADP and p4a from Ap6A. Also able to hydrolyze 5-phosphoribose 1-diphosphate.
Gene Name:: NUDT4
Uniprot ID:: Q9NZJ9
Molecular weight:: 20305.895

Enzyme Details

6. Inositol-pentakisphosphate 2-kinase

General function:: Involved in ATP binding
Specific function:: Phosphorylates Ins(1,3,4,5,6)P5 at position 2 to form Ins(1,2,3,4,5,6)P6 (InsP6 or phytate). InsP6 is involved in many processes such as mRNA export, non-homologous end-joining, endocytosis, ion channel regulation. It also protects cells from TNF-alpha-induced apoptosis.
Gene Name:: IPPK
Uniprot ID:: Q9H8X2
Molecular weight:: 56016.12

Reactions

myo-Inositol hexakisphosphate + ADP → myo-Inositol 1,3,4,5,6-pentakisphosphate + Adenosine triphosphate	details

Enzyme Details

7. Inositol hexakisphosphate kinase 3

General function:: Involved in inositol trisphosphate 3-kinase activity
Specific function:: Not Available
Gene Name:: IHPK3
Uniprot ID:: Q5TAQ4
Molecular weight:: 46416.3

Enzyme Details

8. Putative uncharacterized protein IP6K1

General function:: Involved in inositol trisphosphate 3-kinase activity
Specific function:: Not Available
Gene Name:: IP6K1
Uniprot ID:: Q92551
Molecular weight:: 31523.6

Showing metabocard for myo-Inositol hexakisphosphate (HMDB0003502)

MOL for HMDB0003502 (myo-Inositol hexakisphosphate)

3D MOL for HMDB0003502 (myo-Inositol hexakisphosphate)

3D SDF for HMDB0003502 (myo-Inositol hexakisphosphate)

3D-SDF for HMDB0003502 (myo-Inositol hexakisphosphate)

PDB for HMDB0003502 (myo-Inositol hexakisphosphate)

3D PDB for HMDB0003502 (myo-Inositol hexakisphosphate)

SMILES for HMDB0003502 (myo-Inositol hexakisphosphate)

INCHI for HMDB0003502 (myo-Inositol hexakisphosphate)

Structure for HMDB0003502 (myo-Inositol hexakisphosphate)

3D Structure for HMDB0003502 (myo-Inositol hexakisphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions