Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:59:00 UTC

Update Date

2021-09-26 23:16:57 UTC

HMDB ID

HMDB0259418

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Myo-inositol trispyrophosphate

Description

Myo-inositol trispyrophosphate, also known as itpp CPD, 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. Based on a literature review a significant number of articles have been published on Myo-inositol trispyrophosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Myo-inositol trispyrophosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Myo-inositol trispyrophosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112123592D          

 33 36  0  0  0  0            999 V2000
    1.3921    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    3.3618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    3.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    3.3618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    4.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    3.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    4.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    0.7598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -0.5276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.5276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.7598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 20 23  1  0  0  0  0
 17 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  1 31  1  0  0  0  0
 29 32  1  0  0  0  0
 26 33  1  0  0  0  0
M  END

HMDB0259418
     RDKit          3D
Myo-inositol trispyrophosphate
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.1435    4.5878    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    3.6039    0.2560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0423    3.5318   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    2.1247    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.0415    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.1999    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -0.1995    1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.0053    0.2897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0737    0.2479    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.3686   -0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -1.3049   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.4413   -0.7669 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0209   -3.3006   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -3.3258    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -1.6006   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.4581    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.5164    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -2.6005   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -3.1722   -0.5061 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2532   -2.8369   -1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -4.8501   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -2.4672    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.8165    0.6242 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9376   -0.1383    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.5066    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.2171   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.2847   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.9979    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    2.0405   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.3412    0.2243 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6027    2.8832    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    4.3274   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    4.2778    0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    3.6582   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    1.0409   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.1427    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    1.5489   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -2.7086    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -2.3079    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.6429    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -5.0935    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.7864   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.2742   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.1403    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    4.4362   -1.6515 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33  2  1  0
 28  5  1  0
 16  6  1  0
 27 17  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 32 45  1  0
M  END

  Mrv1652309112123592D          

 33 36  0  0  0  0            999 V2000
    1.3921    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    3.3618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    3.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    3.3618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    4.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    3.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    4.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    0.7598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -0.5276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.5276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.7598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 20 23  1  0  0  0  0
 17 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  1 31  1  0  0  0  0
 29 32  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259418

> <DATABASE_NAME>
hmdb

> <SMILES>
OP1(=O)OC2C(OP(O)(=O)O1)C1OP(O)(=O)OP(O)(=O)OC1C1OP(O)(=O)OP(O)(=O)OC21

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O21P6/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
HEDKSUBRULAYNO-UHFFFAOYSA-N

> <FORMULA>
C6H12O21P6

> <MOLECULAR_WEIGHT>
605.984

> <EXACT_MASS>
605.829679394

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.021515322542115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,11,13,18,20-hexahydroxy-3,5,7,10,12,14,17,19,21-nonaoxa-4lambda5,6lambda5,11lambda5,13lambda5,18lambda5,20lambda5-hexaphosphatetracyclo[14.5.0.0^{2,8}.0^{9,15}]henicosane-4,6,11,13,18,20-hexone

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-2.728489809

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.7973719445650622

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3366565339188248

> <JCHEM_POLAR_SURFACE_AREA>
306.87

> <JCHEM_REFRACTIVITY>
89.67540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,11,13,18,20-hexahydroxy-3,5,7,10,12,14,17,19,21-nonaoxa-4lambda5,6lambda5,11lambda5,13lambda5,18lambda5,20lambda5-hexaphosphatetracyclo[14.5.0.0^{2,8}.0^{9,15}]henicosane-4,6,11,13,18,20-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259418
     RDKit          3D
Myo-inositol trispyrophosphate
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.1435    4.5878    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    3.6039    0.2560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0423    3.5318   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    2.1247    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.0415    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.1999    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -0.1995    1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.0053    0.2897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0737    0.2479    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.3686   -0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -1.3049   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.4413   -0.7669 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0209   -3.3006   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -3.3258    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -1.6006   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.4581    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.5164    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -2.6005   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -3.1722   -0.5061 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2532   -2.8369   -1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -4.8501   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -2.4672    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.8165    0.6242 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9376   -0.1383    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.5066    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.2171   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.2847   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.9979    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    2.0405   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.3412    0.2243 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6027    2.8832    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    4.3274   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    4.2778    0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    3.6582   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    1.0409   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.1427    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    1.5489   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -2.7086    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -2.3079    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.6429    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -5.0935    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.7864   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.2742   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.1403    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    4.4362   -1.6515 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33  2  1  0
 28  5  1  0
 16  6  1  0
 27 17  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 32 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.599   2.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.369   0.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.909   0.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.679   2.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.909   3.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.369   3.570   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.408   4.774   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       2.751   6.275   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       1.211   6.275   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.139   6.944   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       5.526   6.275   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       5.869   7.777   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.869   4.774   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.066   6.275   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.408   7.777   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.201   2.466   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       8.330   1.418   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0       9.100   2.752   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.215  -0.117   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       6.943  -0.985   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       8.072  -2.032   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.471  -0.531   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.173  -2.319   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.802   0.964   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.806  -0.531   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       1.334  -0.985   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       2.104  -2.319   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.062  -0.117   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      -0.053   1.418   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      -1.525   0.964   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.076   2.466   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.823   2.752   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.206  -2.032   0.000  0.00  0.00           O+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11    5                                                       
CONECT   14   11                                                            
CONECT   15    8                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20    3                                                       
CONECT   23   20                                                            
CONECT   24   17                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29    1                                                       
CONECT   32   29                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0259418
HETATM    1  O1  UNL     1      -2.144   4.588   0.666  1.00  0.00           O  
HETATM    2  P1  UNL     1      -1.046   3.604   0.256  1.00  0.00           P  
HETATM    3  O2  UNL     1      -1.042   3.532  -1.431  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.252   2.125   0.982  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.869   1.042   0.213  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.286  -0.200   1.003  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.578  -0.200   1.400  1.00  0.00           O  
HETATM    8  P2  UNL     1      -3.758  -0.005   0.290  1.00  0.00           P  
HETATM    9  O5  UNL     1      -5.074   0.248   1.044  1.00  0.00           O  
HETATM   10  O6  UNL     1      -3.560   1.369  -0.706  1.00  0.00           O  
HETATM   11  O7  UNL     1      -4.056  -1.305  -0.715  1.00  0.00           O  
HETATM   12  P3  UNL     1      -2.847  -2.441  -0.767  1.00  0.00           P  
HETATM   13  O8  UNL     1      -3.021  -3.301  -1.990  1.00  0.00           O  
HETATM   14  O9  UNL     1      -2.857  -3.326   0.661  1.00  0.00           O  
HETATM   15  O10 UNL     1      -1.369  -1.601  -0.963  1.00  0.00           O  
HETATM   16  C3  UNL     1      -0.844  -1.458   0.305  1.00  0.00           C  
HETATM   17  C4  UNL     1       0.664  -1.516   0.190  1.00  0.00           C  
HETATM   18  O11 UNL     1       0.934  -2.600  -0.674  1.00  0.00           O  
HETATM   19  P4  UNL     1       2.497  -3.172  -0.506  1.00  0.00           P  
HETATM   20  O12 UNL     1       3.253  -2.837  -1.784  1.00  0.00           O  
HETATM   21  O13 UNL     1       2.428  -4.850  -0.332  1.00  0.00           O  
HETATM   22  O14 UNL     1       3.192  -2.467   0.839  1.00  0.00           O  
HETATM   23  P5  UNL     1       3.376  -0.817   0.624  1.00  0.00           P  
HETATM   24  O15 UNL     1       2.938  -0.138   1.911  1.00  0.00           O  
HETATM   25  O16 UNL     1       5.016  -0.507   0.347  1.00  0.00           O  
HETATM   26  O17 UNL     1       2.502  -0.217  -0.673  1.00  0.00           O  
HETATM   27  C5  UNL     1       1.133  -0.285  -0.501  1.00  0.00           C  
HETATM   28  C6  UNL     1       0.665   0.998   0.167  1.00  0.00           C  
HETATM   29  O18 UNL     1       1.102   2.040  -0.683  1.00  0.00           O  
HETATM   30  P6  UNL     1       1.679   3.341   0.224  1.00  0.00           P  
HETATM   31  O19 UNL     1       2.603   2.883   1.307  1.00  0.00           O  
HETATM   32  O20 UNL     1       2.569   4.327  -0.837  1.00  0.00           O  
HETATM   33  O21 UNL     1       0.409   4.278   0.839  1.00  0.00           O  
HETATM   34  H1  UNL     1      -1.987   3.658  -1.733  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.250   1.041  -0.808  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.654  -0.143   1.942  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.455   1.549  -1.089  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.165  -2.709   1.381  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.166  -2.308   0.948  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.156  -1.643   1.170  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.131  -5.093   0.327  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.225  -0.786  -0.574  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.681  -0.274  -1.523  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.103   1.140   1.161  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.022   4.436  -1.652  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4   33
CONECT    3   34
CONECT    4    5
CONECT    5    6   28   35
CONECT    6    7   16   36
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   37
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   38
CONECT   15   16
CONECT   16   17   39
CONECT   17   18   27   40
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   41
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   42
CONECT   26   27
CONECT   27   28   43
CONECT   28   29   44
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   45
END

HMDB0259418
     RDKit          3D
Myo-inositol trispyrophosphate
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.1435    4.5878    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    3.6039    0.2560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0423    3.5318   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    2.1247    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.0415    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.1999    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -0.1995    1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.0053    0.2897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0737    0.2479    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.3686   -0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -1.3049   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.4413   -0.7669 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0209   -3.3006   -1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -3.3258    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -1.6006   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.4581    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.5164    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -2.6005   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -3.1722   -0.5061 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2532   -2.8369   -1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -4.8501   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -2.4672    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.8165    0.6242 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9376   -0.1383    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.5066    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.2171   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.2847   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.9979    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    2.0405   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.3412    0.2243 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6027    2.8832    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    4.3274   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    4.2778    0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    3.6582   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    1.0409   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.1427    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    1.5489   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -2.7086    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -2.3079    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.6429    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -5.0935    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.7864   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.2742   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.1403    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    4.4362   -1.6515 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33  2  1  0
 28  5  1  0
 16  6  1  0
 27 17  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 32 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Myo-inositol trispyrophosphoric acid	Generator
ITPP CPD	HMDB
Inositol trispyrophosphate	HMDB

Chemical Formula

C₆H₁₂O₂₁P₆

Average Molecular Weight

605.984

Monoisotopic Molecular Weight

605.829679394

IUPAC Name

4,6,11,13,18,20-hexahydroxy-3,5,7,10,12,14,17,19,21-nonaoxa-4lambda5,6lambda5,11lambda5,13lambda5,18lambda5,20lambda5-hexaphosphatetracyclo[14.5.0.0^{2,8}.0^{9,15}]henicosane-4,6,11,13,18,20-hexone

Traditional Name

4,6,11,13,18,20-hexahydroxy-3,5,7,10,12,14,17,19,21-nonaoxa-4lambda5,6lambda5,11lambda5,13lambda5,18lambda5,20lambda5-hexaphosphatetracyclo[14.5.0.0^{2,8}.0^{9,15}]henicosane-4,6,11,13,18,20-hexone

CAS Registry Number

Not Available

SMILES

OP1(=O)OC2C(OP(O)(=O)O1)C1OP(O)(=O)OP(O)(=O)OC1C1OP(O)(=O)OP(O)(=O)OC21

InChI Identifier

InChI=1S/C6H12O21P6/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)

InChI Key

HEDKSUBRULAYNO-UHFFFAOYSA-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
Organic pyrophosphate
Organic phosphoric acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.59	ALOGPS
logP	-2.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.34	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	306.87 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.68 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	4	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-2H]-	182.608	30932474
DeepCCS	[M+Na]+	158.951	30932474
AllCCS	[M+H]+	207.3	32859911
AllCCS	[M+H-H2O]+	205.9	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myo-inositol trispyrophosphate	OP1(=O)OC2C(OP(O)(=O)O1)C1OP(O)(=O)OP(O)(=O)OC1C1OP(O)(=O)OP(O)(=O)OC21	5307.3	Standard polar	33892256
Myo-inositol trispyrophosphate	OP1(=O)OC2C(OP(O)(=O)O1)C1OP(O)(=O)OP(O)(=O)OC1C1OP(O)(=O)OP(O)(=O)OC21	3419.5	Standard non polar	33892256
Myo-inositol trispyrophosphate	OP1(=O)OC2C(OP(O)(=O)O1)C1OP(O)(=O)OP(O)(=O)OC1C1OP(O)(=O)OP(O)(=O)OC21	4830.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myo-inositol trispyrophosphate,1TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O)O1	4504.1	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,1TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O)O1	3804.1	Standard non polar	33892256
Myo-inositol trispyrophosphate,1TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O)O1	6526.8	Standard polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC12	4386.8	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC12	4010.6	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC12	6111.6	Standard polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O)O1	4386.7	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O)O1	4010.9	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O)O1	6111.6	Standard polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3C2OP(=O)(O)O1	4386.4	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3C2OP(=O)(O)O1	4010.4	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC3C2OP(=O)(O)O1	6111.6	Standard polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O[Si](C)(C)C)O1	4378.4	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O[Si](C)(C)C)O1	4021.7	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O[Si](C)(C)C)O1	6100.7	Standard polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	4338.3	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	4216.5	Standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	5735.3	Standard polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC21	4347.2	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC21	4208.6	Standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC21	5749.2	Standard polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC21	4346.5	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC21	4209.2	Standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC21	5749.2	Standard polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O)O1	4338.3	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O)O1	4217.5	Standard non polar	33892256
Myo-inositol trispyrophosphate,3TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O)O1	5735.3	Standard polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O[Si](C)(C)C)O1	4334.7	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O[Si](C)(C)C)O1	4416.2	Standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #1	C[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC3C2OP(=O)(O[Si](C)(C)C)O1	5398.7	Standard polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	4333.1	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	4406.5	Standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #2	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	5409.9	Standard polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	4334.2	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	4404.2	Standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC21	5409.9	Standard polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC12	4333.4	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC12	4407.3	Standard non polar	33892256
Myo-inositol trispyrophosphate,4TMS,isomer #4	C[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C)OC12	5409.9	Standard polar	33892256
Myo-inositol trispyrophosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O)O1	4745.2	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O)O1	4076.2	Standard non polar	33892256
Myo-inositol trispyrophosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O)O1	6671.9	Standard polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	4834.6	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	4488.5	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP1(=O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	6333.0	Standard polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2OP(=O)(O)O1	4833.8	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2OP(=O)(O)O1	4488.9	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2OP(=O)(O)O1	6333.0	Standard polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3C2OP(=O)(O)O1	4834.2	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3C2OP(=O)(O)O1	4488.6	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC3C2OP(=O)(O)O1	6333.0	Standard polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O[Si](C)(C)C(C)(C)C)O1	4822.9	Semi standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O[Si](C)(C)C(C)(C)C)O1	4499.8	Standard non polar	33892256
Myo-inositol trispyrophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP1(=O)OC2C3OP(=O)(O)OP(=O)(O)OC3C3OP(=O)(O)OP(=O)(O)OC3C2OP(=O)(O[Si](C)(C)C(C)(C)C)O1	6314.5	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8615402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Myo-inositol trispyrophosphate

METLIN ID

Not Available

PubChem Compound

10439981

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Myo-inositol trispyrophosphate (HMDB0259418)

MOL for HMDB0259418 (Myo-inositol trispyrophosphate)

3D MOL for HMDB0259418 (Myo-inositol trispyrophosphate)

3D SDF for HMDB0259418 (Myo-inositol trispyrophosphate)

3D-SDF for HMDB0259418 (Myo-inositol trispyrophosphate)

PDB for HMDB0259418 (Myo-inositol trispyrophosphate)

3D PDB for HMDB0259418 (Myo-inositol trispyrophosphate)

SMILES for HMDB0259418 (Myo-inositol trispyrophosphate)

INCHI for HMDB0259418 (Myo-inositol trispyrophosphate)

Structure for HMDB0259418 (Myo-inositol trispyrophosphate)

3D Structure for HMDB0259418 (Myo-inositol trispyrophosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra