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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:04:26 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036009

Secondary Accession Numbers

HMDB36009

Metabolite Identification

Common Name

Physcion 8-gentiobioside

Description

Physcion 8-gentiobioside belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on Physcion 8-gentiobioside.

Structure

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


  Mrv0541 05061308502D          

 43 47  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 27  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
M  END

HMDB0036009
     RDKit          3D
Physcion 8-gentiobioside
 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308502D          

 43 47  0  0  0  0            999 V2000
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   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  4  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  7  1  0  0  0  0
 30 13  1  0  0  0  0
 31 19  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39  2  1  0  0  0  0
 39 10  1  0  0  0  0
 40  8  1  0  0  0  0
 40 27  1  0  0  0  0
 41 14  1  0  0  0  0
 41 28  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036009

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-9-3-11-18(22(34)17-12(19(11)31)5-10(39-2)6-13(17)30)14(4-9)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3

> <INCHI_KEY>
LHWONDXFTUKXDH-UHFFFAOYSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.574636231678205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-methoxy-6-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.7215781839999996

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.90605281422133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308503963915102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
242.1299999999999

> <JCHEM_REFRACTIVITY>
141.17489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methoxy-6-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036009
     RDKit          3D
Physcion 8-gentiobioside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.4287   -0.3244    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583    0.7385    2.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    0.5281    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -0.6650    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.9137    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -2.1408    1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.1034    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    1.3247    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    1.5345    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    2.4315   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8017    3.5182   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.2718   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.3172   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.1523   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    4.2641   -3.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.9259   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.8903   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.3114   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -0.7745   -1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.9103   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.2863   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.6836   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -1.0833    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -0.4802    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.3865    1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203    1.1902    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    2.3348    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    1.8479    4.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845    0.3649    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225    1.1586    2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -0.9092    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109   -0.6353    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -1.5451    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -2.1035    2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -2.7801   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -3.1582   -2.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -3.1922   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -3.3545   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -2.0956   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -2.5481   -2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.0583   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.0638   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -1.1253   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4124   -0.0229    3.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269   -0.7243    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   -1.1607    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.4533    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.5027    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    2.4765    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    4.2679   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    5.0810   -3.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    4.7072   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    3.9149   -4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.8502   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.0041   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.9292   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.4022   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.0748   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.1342   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    1.5949    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    2.9982    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    2.9128    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    2.3531    4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.1363    3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    0.6058    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.6174    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2190   -1.0847   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786   -2.3379    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -2.6821    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -3.2896   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -2.9138   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -4.1013   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -3.2239    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -2.0362   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -3.5341   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 17 41  2  0
 41 42  1  0
 42 43  2  0
  9  3  1  0
 41 12  1  0
 42  7  1  0
 39 19  1  0
 33 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  6 48  1  0
  9 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    9   11                                                       
CONECT    4    9   14                                                       
CONECT    5   10   12                                                       
CONECT    6   10   13                                                       
CONECT    7   15   29                                                       
CONECT    8   16   40                                                       
CONECT    9    1    3    4                                                  
CONECT   10    5    6   39                                                  
CONECT   11    3   18   19                                                  
CONECT   12    5   17   19                                                  
CONECT   13    6   17   30                                                  
CONECT   14    4   18   41                                                  
CONECT   15    7   20   42                                                  
CONECT   16    8   21   43                                                  
CONECT   17   12   13   22                                                  
CONECT   18   11   14   22                                                  
CONECT   19   11   12   31                                                  
CONECT   20   15   23   32                                                  
CONECT   21   16   24   33                                                  
CONECT   22   17   18   34                                                  
CONECT   23   20   25   35                                                  
CONECT   24   21   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   28   38                                                  
CONECT   27   25   40   42                                                  
CONECT   28   26   41   43                                                  
CONECT   29    7                                                            
CONECT   30   13                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39    2   10                                                       
CONECT   40    8   27                                                       
CONECT   41   14   28                                                       
CONECT   42   15   27                                                       
CONECT   43   16   28                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0036009
HETATM    1  C1  UNL     1       9.429  -0.324   3.041  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.858   0.739   2.305  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.626   0.528   1.701  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.964  -0.665   1.800  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.726  -0.914   1.208  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.164  -2.141   1.377  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.146   0.103   0.485  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.792   1.325   0.366  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.015   1.535   0.965  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.191   2.432  -0.402  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.802   3.518  -0.488  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.898   2.272  -1.057  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.327   3.317  -1.784  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.106   3.152  -2.398  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.483   4.264  -3.177  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.487   1.926  -2.261  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.042   0.890  -1.547  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.423  -0.311  -1.419  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.226  -0.774  -1.921  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.765  -0.910  -0.917  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.924  -1.286  -1.617  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.159  -0.684  -1.050  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.299  -1.083   0.276  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.470  -0.480   0.738  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.170   0.386   1.810  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.320   1.190   1.940  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.094   2.335   2.899  1.00  0.00           C  
HETATM   28  O8  UNL     1      -4.769   1.848   4.165  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.484   0.365   2.452  1.00  0.00           C  
HETATM   30  O9  UNL     1      -7.622   1.159   2.344  1.00  0.00           O  
HETATM   31  C22 UNL     1      -6.674  -0.909   1.694  1.00  0.00           C  
HETATM   32  O10 UNL     1      -7.511  -0.635   0.615  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.387  -1.545   1.278  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.803  -2.103   2.424  1.00  0.00           O  
HETATM   35  C24 UNL     1      -1.901  -2.780  -1.689  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.630  -3.158  -2.830  1.00  0.00           O  
HETATM   37  C25 UNL     1      -0.446  -3.192  -1.874  1.00  0.00           C  
HETATM   38  O13 UNL     1       0.103  -3.354  -0.598  1.00  0.00           O  
HETATM   39  C26 UNL     1       0.311  -2.096  -2.635  1.00  0.00           C  
HETATM   40  O14 UNL     1       1.598  -2.548  -2.819  1.00  0.00           O  
HETATM   41  C27 UNL     1       3.275   1.058  -0.928  1.00  0.00           C  
HETATM   42  C28 UNL     1       3.868  -0.064  -0.159  1.00  0.00           C  
HETATM   43  O15 UNL     1       3.225  -1.125  -0.099  1.00  0.00           O  
HETATM   44  H1  UNL     1      10.412  -0.023   3.488  1.00  0.00           H  
HETATM   45  H2  UNL     1       8.727  -0.724   3.792  1.00  0.00           H  
HETATM   46  H3  UNL     1       9.596  -1.161   2.310  1.00  0.00           H  
HETATM   47  H4  UNL     1       7.435  -1.453   2.372  1.00  0.00           H  
HETATM   48  H5  UNL     1       4.332  -2.503   1.052  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.554   2.476   0.891  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.827   4.268  -1.880  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.201   5.081  -3.359  1.00  0.00           H  
HETATM   52  H9  UNL     1       0.618   4.707  -2.642  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.118   3.915  -4.173  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.523   1.850  -2.768  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.208  -0.004  -2.601  1.00  0.00           H  
HETATM   56  H13 UNL     1      -1.865  -0.929  -2.690  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.172   0.402  -1.180  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.049  -1.075  -1.624  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.980   0.134  -0.039  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.595   1.595   0.945  1.00  0.00           H  
HETATM   61  H18 UNL     1      -4.268   2.998   2.508  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.026   2.913   2.968  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.272   2.353   4.880  1.00  0.00           H  
HETATM   64  H21 UNL     1      -6.295   0.136   3.538  1.00  0.00           H  
HETATM   65  H22 UNL     1      -8.435   0.606   2.171  1.00  0.00           H  
HETATM   66  H23 UNL     1      -7.200  -1.617   2.395  1.00  0.00           H  
HETATM   67  H24 UNL     1      -7.219  -1.085  -0.205  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.579  -2.338   0.522  1.00  0.00           H  
HETATM   69  H26 UNL     1      -5.446  -2.682   2.869  1.00  0.00           H  
HETATM   70  H27 UNL     1      -2.357  -3.290  -0.834  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.576  -2.914  -2.634  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.371  -4.101  -2.498  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.569  -3.224   0.118  1.00  0.00           H  
HETATM   74  H31 UNL     1      -0.189  -2.036  -3.634  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.673  -3.534  -2.746  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   47
CONECT    5    6    7    7
CONECT    6   48
CONECT    7    8   42
CONECT    8    9    9   10
CONECT    9   49
CONECT   10   11   11   12
CONECT   12   13   13   41
CONECT   13   14   50
CONECT   14   15   16   16
CONECT   15   51   52   53
CONECT   16   17   54
CONECT   17   18   41   41
CONECT   18   19
CONECT   19   20   39   55
CONECT   20   21
CONECT   21   22   35   56
CONECT   22   23   57   58
CONECT   23   24
CONECT   24   25   33   59
CONECT   25   26
CONECT   26   27   29   60
CONECT   27   28   61   62
CONECT   28   63
CONECT   29   30   31   64
CONECT   30   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   68
CONECT   34   69
CONECT   35   36   37   70
CONECT   36   71
CONECT   37   38   39   72
CONECT   38   73
CONECT   39   40   74
CONECT   40   75
CONECT   41   42
CONECT   42   43   43
END

HMDB0036009
     RDKit          3D
Physcion 8-gentiobioside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.4287   -0.3244    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583    0.7385    2.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    0.5281    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -0.6650    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.9137    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -2.1408    1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.1034    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    1.3247    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    1.5345    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    2.4315   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8017    3.5182   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.2718   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.3172   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.1523   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    4.2641   -3.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.9259   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.8903   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.3114   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -0.7745   -1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.9103   -0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.2863   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.6836   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -1.0833    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -0.4802    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.3865    1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203    1.1902    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    2.3348    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    1.8479    4.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845    0.3649    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225    1.1586    2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -0.9092    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109   -0.6353    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -1.5451    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -2.1035    2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -2.7801   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -3.1582   -2.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -3.1922   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -3.3545   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -2.0956   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -2.5481   -2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.0583   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.0638   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -1.1253   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4124   -0.0229    3.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269   -0.7243    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   -1.1607    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.4533    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.5027    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    2.4765    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    4.2679   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    5.0810   -3.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    4.7072   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    3.9149   -4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.8502   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.0041   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.9292   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.4022   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.0748   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.1342   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    1.5949    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    2.9982    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    2.9128    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    2.3531    4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.1363    3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    0.6058    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.6174    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2190   -1.0847   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786   -2.3379    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -2.6821    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -3.2896   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -2.9138   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -4.1013   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -3.2239    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -2.0362   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -3.5341   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 17 41  2  0
 41 42  1  0
 42 43  2  0
  9  3  1  0
 41 12  1  0
 42  7  1  0
 39 19  1  0
 33 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  6 48  1  0
  9 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Physcion 8-O-beta-D-gentiobioside	HMDB
Physcion diglucoside	HMDB
Physcion-beta -D-gentiobioside	HMDB
Physcion-beta -D-glucoside	HMDB
Physciondiglucoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₅

Average Molecular Weight

608.5447

Monoisotopic Molecular Weight

608.174120354

IUPAC Name

1-hydroxy-3-methoxy-6-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-hydroxy-3-methoxy-6-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-9,10-dione

CAS Registry Number

84268-38-2

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O

InChI Identifier

InChI=1S/C28H32O15/c1-9-3-11-18(22(34)17-12(19(11)31)5-10(39-2)6-13(17)30)14(4-9)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3

InChI Key

LHWONDXFTUKXDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036009)
Cytoplasm (HMDB: HMDB0036009)

Source

Exogenous

Food

Food (HMDB: HMDB0036009)

Not Available

Nutrient (HMDB: HMDB0036009)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 - 223 °C	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
Water Solubility	3.53 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.17 m³·mol⁻¹	ChemAxon
Polarizability	59.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	235.917	31661259
DarkChem	[M-H]-	229.531	31661259
DeepCCS	[M+H]+	229.515	30932474
DeepCCS	[M-H]-	227.119	30932474
DeepCCS	[M-2H]-	260.053	30932474
DeepCCS	[M+Na]+	235.427	30932474
AllCCS	[M+H]+	232.8	32859911
AllCCS	[M+H-H2O]+	231.7	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	234.0	32859911
AllCCS	[M-H]-	225.5	32859911
AllCCS	[M+Na-2H]-	227.7	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physcion 8-gentiobioside	COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O	5204.1	Standard polar	33892256
Physcion 8-gentiobioside	COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O	4646.4	Standard non polar	33892256
Physcion 8-gentiobioside	COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O	5432.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physcion 8-gentiobioside,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5095.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5086.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5059.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5013.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5046.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5066.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5049.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	5080.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4933.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #10	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4927.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #11	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4928.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #12	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4907.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4943.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #14	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4895.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4902.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #16	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4938.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4914.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4953.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #19	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4912.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4945.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4883.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4863.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4896.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #23	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4923.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #24	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4886.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #25	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4941.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #26	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4930.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #27	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4969.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #28	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4954.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4880.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4922.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4953.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4931.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4971.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4940.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4885.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4775.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4786.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4828.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4760.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4738.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4711.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4756.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4774.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4748.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4796.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4792.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4717.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4846.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4825.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #22	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4759.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #23	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4805.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #24	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4805.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #25	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4776.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #26	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4826.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #27	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4771.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #28	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4736.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4705.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4755.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4761.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4788.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4753.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4812.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4773.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4829.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4802.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #37	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4801.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #38	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4766.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #39	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4723.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4763.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #40	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4786.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #41	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4777.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #42	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4736.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #43	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4795.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #44	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4796.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #45	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4860.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4831.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #47	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4785.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #48	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4742.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #49	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4804.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4747.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #50	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4728.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4792.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4761.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #53	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4768.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #54	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4831.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #55	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4805.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #56	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4904.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4790.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4749.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4756.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4811.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4642.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4648.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4621.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4673.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4664.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4703.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4687.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4672.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4641.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4607.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4664.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4687.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4653.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4622.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #22	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4674.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4696.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #24	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4739.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4721.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4647.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #27	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4613.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #28	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4667.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #29	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4612.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4670.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #30	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4653.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #31	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4635.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #32	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4657.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #33	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4699.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #34	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4683.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #35	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4776.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #36	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4747.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #37	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4657.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #38	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4614.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #39	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4682.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4646.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #40	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4701.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #41	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4671.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #42	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4726.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #43	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4686.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #44	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4732.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #45	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4711.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #46	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4665.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #47	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4630.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #48	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4690.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #49	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4613.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4693.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #50	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4662.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #51	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4638.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #52	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4662.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #53	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4704.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #54	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4687.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #55	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4759.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #56	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4683.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #57	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4637.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #58	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4704.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #59	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4640.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4652.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #60	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4691.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #61	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4665.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #62	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4655.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #63	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4700.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #64	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4680.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #65	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4786.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #66	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4648.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #67	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4700.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #68	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4675.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #69	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4702.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	4606.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #70	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4748.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	4582.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,4TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	4628.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5277.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5277.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5295.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5253.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5265.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5292.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5284.5	Semi standard non polar	33892256
Physcion 8-gentiobioside,1TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5304.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5322.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5302.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5319.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5315.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5331.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5296.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5292.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5341.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5337.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5352.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5304.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5345.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5282.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5278.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5292.6	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #23	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5295.8	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #24	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5283.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #25	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5310.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #26	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5343.3	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5368.2	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #28	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5360.9	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5288.1	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5297.4	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5346.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(C)C=C3C(=O)C2=C1	5337.7	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	5360.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5325.0	Semi standard non polar	33892256
Physcion 8-gentiobioside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C3=C(OC4OC(COC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C(C)C=C3C(=O)C2=C1	5293.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3530190000-27ddcae7d2893a2de1a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcion 8-gentiobioside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 10V, Positive-QTOF	splash10-000l-0190163000-1f40fdc7de10c5649473	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 20V, Positive-QTOF	splash10-000i-0290100000-9306601b3a004af567d1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 40V, Positive-QTOF	splash10-052r-1590000000-a8c6545e87ef7bb56737	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 10V, Negative-QTOF	splash10-0a5i-3590246000-1939547e683a2a2252b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 20V, Negative-QTOF	splash10-001i-2490020000-3be9ddecaa4a27555800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 40V, Negative-QTOF	splash10-001i-3390000000-662636e5b6c2b0161114	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 10V, Positive-QTOF	splash10-000i-0090000000-2dea31ba49246851402d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 20V, Positive-QTOF	splash10-000i-0290100000-7bd21160e3c64890720d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 40V, Positive-QTOF	splash10-0002-3960000000-b5f14704f03749410a50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 10V, Negative-QTOF	splash10-0a4i-0040009000-bdaf79beb78cd4ac8887	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 20V, Negative-QTOF	splash10-001i-5090821000-926f0aa6bd662df035b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-gentiobioside 40V, Negative-QTOF	splash10-0f89-2190010000-936b0d1085703cee9b85	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014825

KNApSAcK ID

C00002849

Chemspider ID

Not Available

KEGG Compound ID

C10382

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73981703

PDB ID

Not Available

ChEBI ID

27598

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Physcion 8-gentiobioside (HMDB0036009)

MOL for HMDB0036009 (Physcion 8-gentiobioside)

3D MOL for HMDB0036009 (Physcion 8-gentiobioside)

3D SDF for HMDB0036009 (Physcion 8-gentiobioside)

3D-SDF for HMDB0036009 (Physcion 8-gentiobioside)

PDB for HMDB0036009 (Physcion 8-gentiobioside)

3D PDB for HMDB0036009 (Physcion 8-gentiobioside)

SMILES for HMDB0036009 (Physcion 8-gentiobioside)

INCHI for HMDB0036009 (Physcion 8-gentiobioside)

Structure for HMDB0036009 (Physcion 8-gentiobioside)

3D Structure for HMDB0036009 (Physcion 8-gentiobioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra