Hmdb loader

Showing metabocard for Graveobioside B (HMDB0037454)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:42:16 UTC
Update Date2022-03-07 02:55:20 UTC
HMDB IDHMDB0037454
Secondary Accession Numbers
  • HMDB37454
Metabolite Identification
Common NameGraveobioside B
DescriptionGraveobioside B belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Graveobioside B is found, on average, in the highest concentration within wild celeries (Apium graveolens) and celery leaves (Apium graveolens var. secalinum). Graveobioside B has also been detected, but not quantified in, green vegetables and herbs and spices. This could make graveobioside b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Graveobioside B.
Structure
Data?1563863033
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037454 (Graveobioside B)


  Mrv0541 05061309472D          

 42 46  0  0  0  0            999 V2000
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0037454 (Graveobioside B)

HMDB0037454
     RDKit          3D
Graveobioside B
 72 76  0  0  0  0  0  0  0  0999 V2000
    3.9339    4.1013    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 72  1  0
M  END
Download

3D SDF for HMDB0037454 (Graveobioside B)


  Mrv0541 05061309472D          

 42 46  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  2  0  0  0  0
 19  8  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 24  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 24  1  0  0  0  0
 36 27  1  0  0  0  0
 37  1  1  0  0  0  0
 37 17  1  0  0  0  0
 38 10  1  0  0  0  0
 38 26  1  0  0  0  0
 39 12  1  0  0  0  0
 39 25  1  0  0  0  0
 40 16  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 25  1  0  0  0  0
 42 23  1  0  0  0  0
 42 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037454

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3

> <INCHI_KEY>
GYQQQCVFOLKXGH-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.406392698626554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.995549285333333

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.280933127406387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.432560184203439

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999994

> <JCHEM_REFRACTIVITY>
138.19169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037454 (Graveobioside B)

HMDB0037454
     RDKit          3D
Graveobioside B
 72 76  0  0  0  0  0  0  0  0999 V2000
    3.9339    4.1013    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    4.1126    2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    3.1314    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    2.1438    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.1648    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.1389   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -0.8778   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -1.8387   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.7474   -2.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -1.7508   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -2.6552   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -3.6905   -2.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.4654   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.4539    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -1.2592    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.0508    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -2.4627    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -3.4781    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -4.7833    1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -5.0062    1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -3.6446    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -4.2953    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -2.3313   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -2.6284   -2.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -1.2883   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -0.5614   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    0.7754   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    1.3007   -2.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    2.6395   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    2.8644   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    3.4656   -2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    3.7133   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    3.9864    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    1.4557   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.9832   -2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.5653    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -0.7113   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    0.1767    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    1.1886   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385    2.1549   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    3.1079    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    4.0674    1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    5.0460    3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    3.2815    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    3.9843    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.1227    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.9427   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -4.0223   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -3.1976   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -2.9248   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -3.3589    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -5.6325    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -4.7799    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -5.4407    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -4.3238   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -4.3900   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -2.0102   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -1.9389   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -0.6903    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    1.2112   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    2.8900   -3.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    3.2612   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    4.2372   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    4.6694   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    3.1984    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    4.8271    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.5561   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    1.6349   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    0.2385    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827    0.4438   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569    2.1285   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    4.7956    1.9017 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 25 16  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  END
Download

PDB for HMDB0037454 (Graveobioside B)

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      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.859  -6.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.352  -6.717   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.741  -5.558   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.074  -2.454   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2    3   11                                                       
CONECT    3    2   13                                                       
CONECT    4   11   17                                                       
CONECT    5   12   14                                                       
CONECT    6   12   18                                                       
CONECT    7   15   16                                                       
CONECT    8   19   28                                                       
CONECT    9   27   29                                                       
CONECT   10   27   38                                                       
CONECT   11    2    4   16                                                  
CONECT   12    5    6   39                                                  
CONECT   13    3   17   30                                                  
CONECT   14    5   20   31                                                  
CONECT   15    7   20   32                                                  
CONECT   16    7   11   40                                                  
CONECT   17    4   13   37                                                  
CONECT   18    6   20   40                                                  
CONECT   19    8   21   41                                                  
CONECT   20   14   15   18                                                  
CONECT   21   19   22   33                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   25   42                                                  
CONECT   24   26   27   35                                                  
CONECT   25   23   39   41                                                  
CONECT   26   24   38   42                                                  
CONECT   27    9   10   24   36                                             
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   24                                                            
CONECT   36   27                                                            
CONECT   37    1   17                                                       
CONECT   38   10   26                                                       
CONECT   39   12   25                                                       
CONECT   40   16   18                                                       
CONECT   41   19   25                                                       
CONECT   42   23   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END
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3D PDB for HMDB0037454 (Graveobioside B)

COMPND    HMDB0037454
HETATM    1  C1  UNL     1       3.934   4.101   2.773  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.256   4.113   2.278  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.635   3.131   1.385  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.780   2.144   0.956  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.172   1.165   0.058  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.195   0.139  -0.354  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.481  -0.878  -1.228  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.547  -1.839  -1.606  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.838  -2.747  -2.400  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.282  -1.751  -1.069  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.296  -2.655  -1.385  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.470  -3.690  -2.231  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.039  -2.465  -0.775  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.250  -1.454   0.096  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.470  -1.259   0.695  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.575  -2.051   0.517  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.179  -2.463   1.706  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.058  -3.478   1.454  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.382  -4.783   1.894  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.208  -5.006   1.204  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.482  -3.645   0.041  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.733  -4.295   0.044  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.640  -2.331  -0.715  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.558  -2.628  -2.058  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.693  -1.288  -0.242  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.045  -0.561  -1.192  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.052   0.775  -1.121  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.615   1.301  -2.276  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.376   2.639  -2.356  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.129   2.864  -1.556  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.173   3.466  -2.354  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.500   3.713  -0.363  1.00  0.00           C  
HETATM   33  O12 UNL     1      -1.432   3.986   0.460  1.00  0.00           O  
HETATM   34  C22 UNL     1      -1.711   1.456  -1.105  1.00  0.00           C  
HETATM   35  O13 UNL     1      -0.832   0.983  -2.038  1.00  0.00           O  
HETATM   36  C23 UNL     1       0.791  -0.565   0.380  1.00  0.00           C  
HETATM   37  C24 UNL     1       2.040  -0.711  -0.194  1.00  0.00           C  
HETATM   38  O14 UNL     1       2.982   0.177   0.126  1.00  0.00           O  
HETATM   39  C25 UNL     1       6.455   1.189  -0.412  1.00  0.00           C  
HETATM   40  C26 UNL     1       7.339   2.155  -0.010  1.00  0.00           C  
HETATM   41  C27 UNL     1       6.925   3.108   0.875  1.00  0.00           C  
HETATM   42  O15 UNL     1       7.851   4.067   1.255  1.00  0.00           O  
HETATM   43  H1  UNL     1       3.708   5.046   3.317  1.00  0.00           H  
HETATM   44  H2  UNL     1       3.775   3.281   3.502  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.181   3.984   1.960  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.763   2.123   1.327  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.464  -0.943  -1.642  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.201  -4.022  -2.754  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.723  -3.198  -1.044  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.384  -2.925  -0.092  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.924  -3.359   2.159  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.059  -5.632   1.682  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.155  -4.780   2.963  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.508  -5.441   1.775  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.810  -4.324  -0.545  1.00  0.00           H  
HETATM   56  H14 UNL     1      -6.110  -4.390  -0.853  1.00  0.00           H  
HETATM   57  H15 UNL     1      -5.706  -2.010  -0.531  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.064  -1.939  -2.560  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.187  -0.690   0.546  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.624   1.211  -0.266  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.226   2.890  -3.441  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.221   3.261  -1.975  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.770   4.237  -1.880  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.919   4.669  -0.735  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.343   3.198   0.162  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.526   4.827   0.964  1.00  0.00           H  
HETATM   67  H25 UNL     1      -1.290   1.556  -0.089  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.107   1.635  -2.209  1.00  0.00           H  
HETATM   69  H27 UNL     1       0.595   0.238   1.060  1.00  0.00           H  
HETATM   70  H28 UNL     1       6.783   0.444  -1.108  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.357   2.128  -0.419  1.00  0.00           H  
HETATM   72  H30 UNL     1       7.617   4.796   1.902  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    7   38
CONECT    7    8   47
CONECT    8    9    9   10
CONECT   10   11   11   37
CONECT   11   12   13
CONECT   12   48
CONECT   13   14   14   49
CONECT   14   15   36
CONECT   15   16
CONECT   16   17   25   50
CONECT   17   18
CONECT   18   19   21   51
CONECT   19   20   52   53
CONECT   20   54
CONECT   21   22   23   55
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   59
CONECT   26   27
CONECT   27   28   34   60
CONECT   28   29
CONECT   29   30   61   62
CONECT   30   31   32   34
CONECT   31   63
CONECT   32   33   64   65
CONECT   33   66
CONECT   34   35   67
CONECT   35   68
CONECT   36   37   37   69
CONECT   37   38
CONECT   39   40   70
CONECT   40   41   41   71
CONECT   41   42
CONECT   42   72
END
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SMILES for HMDB0037454 (Graveobioside B)

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2O1
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INCHI for HMDB0037454 (Graveobioside B)

InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Luteolin 3'-methyl ether 7-apiosyl-(1->2)-glucosideHMDB
Chemical FormulaC27H30O15
Average Molecular Weight594.5181
Monoisotopic Molecular Weight594.15847029
IUPAC Name7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Traditional Name7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CAS Registry Number33579-63-4
SMILES
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2O1
InChI Identifier
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3
InChI KeyGYQQQCVFOLKXGH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Chromone
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Oxane
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary alcohol
  • Heteroaromatic compound
  • Vinylogous acid
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point214 - 216 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.23 g/LALOGPS
logP0.02ALOGPS
logP-1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.43ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area234.29 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity138.19 m³·mol⁻¹ChemAxon
Polarizability58.41 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+234.13831661259
DarkChem[M-H]-230.29431661259
DeepCCS[M+H]+226.75330932474
DeepCCS[M-H]-224.35830932474
DeepCCS[M-2H]-257.24330932474
DeepCCS[M+Na]+232.66630932474
AllCCS[M+H]+229.832859911
AllCCS[M+H-H2O]+228.532859911
AllCCS[M+NH4]+231.132859911
AllCCS[M+Na]+231.432859911
AllCCS[M-H]-226.032859911
AllCCS[M+Na-2H]-228.132859911
AllCCS[M+HCOO]-230.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Graveobioside BCOC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2O15468.6Standard polar33892256
Graveobioside BCOC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2O14955.2Standard non polar33892256
Graveobioside BCOC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2O15520.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Graveobioside B,1TMS,isomer #1COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5305.3Semi standard non polar33892256
Graveobioside B,1TMS,isomer #2COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5261.6Semi standard non polar33892256
Graveobioside B,1TMS,isomer #3COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5312.9Semi standard non polar33892256
Graveobioside B,1TMS,isomer #4COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5293.9Semi standard non polar33892256
Graveobioside B,1TMS,isomer #5COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5310.1Semi standard non polar33892256
Graveobioside B,1TMS,isomer #6COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5339.6Semi standard non polar33892256
Graveobioside B,1TMS,isomer #7COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5281.3Semi standard non polar33892256
Graveobioside B,1TMS,isomer #8COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5325.1Semi standard non polar33892256
Graveobioside B,2TMS,isomer #1COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5135.9Semi standard non polar33892256
Graveobioside B,2TMS,isomer #10COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5126.8Semi standard non polar33892256
Graveobioside B,2TMS,isomer #11COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5140.6Semi standard non polar33892256
Graveobioside B,2TMS,isomer #12COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5085.9Semi standard non polar33892256
Graveobioside B,2TMS,isomer #13COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5129.8Semi standard non polar33892256
Graveobioside B,2TMS,isomer #14COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5174.2Semi standard non polar33892256
Graveobioside B,2TMS,isomer #15COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5167.4Semi standard non polar33892256
Graveobioside B,2TMS,isomer #16COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5187.4Semi standard non polar33892256
Graveobioside B,2TMS,isomer #17COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5137.6Semi standard non polar33892256
Graveobioside B,2TMS,isomer #18COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5176.8Semi standard non polar33892256
Graveobioside B,2TMS,isomer #19COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5154.6Semi standard non polar33892256
Graveobioside B,2TMS,isomer #2COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5176.4Semi standard non polar33892256
Graveobioside B,2TMS,isomer #20COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5174.4Semi standard non polar33892256
Graveobioside B,2TMS,isomer #21COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5118.0Semi standard non polar33892256
Graveobioside B,2TMS,isomer #22COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5163.9Semi standard non polar33892256
Graveobioside B,2TMS,isomer #23COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5189.5Semi standard non polar33892256
Graveobioside B,2TMS,isomer #24COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5132.4Semi standard non polar33892256
Graveobioside B,2TMS,isomer #25COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5172.3Semi standard non polar33892256
Graveobioside B,2TMS,isomer #26COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5182.7Semi standard non polar33892256
Graveobioside B,2TMS,isomer #27COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5191.0Semi standard non polar33892256
Graveobioside B,2TMS,isomer #28COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5149.3Semi standard non polar33892256
Graveobioside B,2TMS,isomer #3COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5165.5Semi standard non polar33892256
Graveobioside B,2TMS,isomer #4COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5178.1Semi standard non polar33892256
Graveobioside B,2TMS,isomer #5COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5191.7Semi standard non polar33892256
Graveobioside B,2TMS,isomer #6COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5131.1Semi standard non polar33892256
Graveobioside B,2TMS,isomer #7COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C5187.2Semi standard non polar33892256
Graveobioside B,2TMS,isomer #8COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5130.5Semi standard non polar33892256
Graveobioside B,2TMS,isomer #9COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5110.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #1COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5000.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #10COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4994.4Semi standard non polar33892256
Graveobioside B,3TMS,isomer #11COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C5054.4Semi standard non polar33892256
Graveobioside B,3TMS,isomer #12COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5037.9Semi standard non polar33892256
Graveobioside B,3TMS,isomer #13COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5046.2Semi standard non polar33892256
Graveobioside B,3TMS,isomer #14COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4993.1Semi standard non polar33892256
Graveobioside B,3TMS,isomer #15COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C5049.7Semi standard non polar33892256
Graveobioside B,3TMS,isomer #16COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5056.9Semi standard non polar33892256
Graveobioside B,3TMS,isomer #17COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4995.9Semi standard non polar33892256
Graveobioside B,3TMS,isomer #18COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C5052.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #19COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5030.3Semi standard non polar33892256
Graveobioside B,3TMS,isomer #2COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4989.7Semi standard non polar33892256
Graveobioside B,3TMS,isomer #20COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C5060.1Semi standard non polar33892256
Graveobioside B,3TMS,isomer #21COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C5008.3Semi standard non polar33892256
Graveobioside B,3TMS,isomer #22COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O4999.3Semi standard non polar33892256
Graveobioside B,3TMS,isomer #23COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O4989.4Semi standard non polar33892256
Graveobioside B,3TMS,isomer #24COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4992.2Semi standard non polar33892256
Graveobioside B,3TMS,isomer #25COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4934.9Semi standard non polar33892256
Graveobioside B,3TMS,isomer #26COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4992.1Semi standard non polar33892256
Graveobioside B,3TMS,isomer #27COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O4962.4Semi standard non polar33892256
Graveobioside B,3TMS,isomer #28COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4985.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #29COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4929.5Semi standard non polar33892256
Graveobioside B,3TMS,isomer #3COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4995.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #30COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4978.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #31COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4995.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #32COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4934.4Semi standard non polar33892256
Graveobioside B,3TMS,isomer #33COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4982.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #34COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4959.7Semi standard non polar33892256
Graveobioside B,3TMS,isomer #35COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4992.9Semi standard non polar33892256
Graveobioside B,3TMS,isomer #36COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4939.1Semi standard non polar33892256
Graveobioside B,3TMS,isomer #37COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5039.7Semi standard non polar33892256
Graveobioside B,3TMS,isomer #38COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5054.4Semi standard non polar33892256
Graveobioside B,3TMS,isomer #39COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5000.1Semi standard non polar33892256
Graveobioside B,3TMS,isomer #4COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5005.4Semi standard non polar33892256
Graveobioside B,3TMS,isomer #40COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5053.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #41COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5032.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #42COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4984.7Semi standard non polar33892256
Graveobioside B,3TMS,isomer #43COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5030.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #44COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5022.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #45COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5039.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #46COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5002.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #47COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5019.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #48COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4958.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #49COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5007.1Semi standard non polar33892256
Graveobioside B,3TMS,isomer #5COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4937.1Semi standard non polar33892256
Graveobioside B,3TMS,isomer #50COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5007.9Semi standard non polar33892256
Graveobioside B,3TMS,isomer #51COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5025.8Semi standard non polar33892256
Graveobioside B,3TMS,isomer #52COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4992.6Semi standard non polar33892256
Graveobioside B,3TMS,isomer #53COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O5011.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #54COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5030.0Semi standard non polar33892256
Graveobioside B,3TMS,isomer #55COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4990.3Semi standard non polar33892256
Graveobioside B,3TMS,isomer #56COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O5010.3Semi standard non polar33892256
Graveobioside B,3TMS,isomer #6COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C5000.2Semi standard non polar33892256
Graveobioside B,3TMS,isomer #7COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5060.5Semi standard non polar33892256
Graveobioside B,3TMS,isomer #8COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5044.9Semi standard non polar33892256
Graveobioside B,3TMS,isomer #9COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C5049.4Semi standard non polar33892256
Graveobioside B,4TMS,isomer #1COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4896.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #10COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4876.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #11COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4819.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #12COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4858.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #13COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4858.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #14COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4895.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #15COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4822.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #16COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4952.1Semi standard non polar33892256
Graveobioside B,4TMS,isomer #17COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4960.0Semi standard non polar33892256
Graveobioside B,4TMS,isomer #18COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4900.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #19COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4952.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #2COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4885.8Semi standard non polar33892256
Graveobioside B,4TMS,isomer #20COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4935.1Semi standard non polar33892256
Graveobioside B,4TMS,isomer #21COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4876.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #22COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4928.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #23COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4918.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #24COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4952.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #25COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4889.1Semi standard non polar33892256
Graveobioside B,4TMS,isomer #26COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4923.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #27COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4850.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #28COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4909.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #29COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4896.0Semi standard non polar33892256
Graveobioside B,4TMS,isomer #3COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4890.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #30COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4932.6Semi standard non polar33892256
Graveobioside B,4TMS,isomer #31COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4866.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #32COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4890.8Semi standard non polar33892256
Graveobioside B,4TMS,isomer #33COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4928.6Semi standard non polar33892256
Graveobioside B,4TMS,isomer #34COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4858.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #35COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4912.6Semi standard non polar33892256
Graveobioside B,4TMS,isomer #36COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O4863.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #37COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4883.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #38COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4831.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #39COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4860.1Semi standard non polar33892256
Graveobioside B,4TMS,isomer #4COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4839.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #40COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4869.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #41COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4812.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #42COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4845.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #43COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4848.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #44COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4874.4Semi standard non polar33892256
Graveobioside B,4TMS,isomer #45COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4819.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #46COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4841.4Semi standard non polar33892256
Graveobioside B,4TMS,isomer #47COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4777.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #48COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4817.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #49COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4825.8Semi standard non polar33892256
Graveobioside B,4TMS,isomer #5COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4883.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #50COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4846.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #51COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4791.0Semi standard non polar33892256
Graveobioside B,4TMS,isomer #52COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4817.6Semi standard non polar33892256
Graveobioside B,4TMS,isomer #53COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4843.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #54COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4781.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #55COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4831.4Semi standard non polar33892256
Graveobioside B,4TMS,isomer #56COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4927.8Semi standard non polar33892256
Graveobioside B,4TMS,isomer #57COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4852.0Semi standard non polar33892256
Graveobioside B,4TMS,isomer #58COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4912.1Semi standard non polar33892256
Graveobioside B,4TMS,isomer #59COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4897.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #6COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4862.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #60COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4929.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #61COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4864.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #62COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4872.9Semi standard non polar33892256
Graveobioside B,4TMS,isomer #63COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4902.6Semi standard non polar33892256
Graveobioside B,4TMS,isomer #64COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4835.8Semi standard non polar33892256
Graveobioside B,4TMS,isomer #65COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4895.1Semi standard non polar33892256
Graveobioside B,4TMS,isomer #66COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O4843.5Semi standard non polar33892256
Graveobioside B,4TMS,isomer #67COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4878.2Semi standard non polar33892256
Graveobioside B,4TMS,isomer #68COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4809.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #69COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4854.7Semi standard non polar33892256
Graveobioside B,4TMS,isomer #7COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4881.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #70COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O4852.3Semi standard non polar33892256
Graveobioside B,4TMS,isomer #8COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C4822.6Semi standard non polar33892256
Graveobioside B,4TMS,isomer #9COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C4861.5Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #1COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5511.8Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #2COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5491.5Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #3COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5523.0Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #4COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5539.1Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #5COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5552.0Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #6COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5560.8Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #7COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5503.5Semi standard non polar33892256
Graveobioside B,1TBDMS,isomer #8COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O5547.8Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #1COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5553.8Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #10COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5571.4Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #11COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5571.8Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #12COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5528.7Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #13COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O5551.0Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #14COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5592.4Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #15COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5592.3Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #16COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5588.5Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #17COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5550.8Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #18COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O5580.9Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #19COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5582.1Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #2COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5576.5Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #20COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5600.2Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #21COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5547.5Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #22COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O5581.8Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #23COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5620.1Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #24COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5566.3Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #25COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O5597.3Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #26COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O5583.5Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #27COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O5600.4Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #28COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O5560.2Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #3COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5577.7Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #4COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5592.0Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #5COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5596.1Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #6COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5555.8Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #7COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C5582.9Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #8COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5547.8Semi standard non polar33892256
Graveobioside B,2TBDMS,isomer #9COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O5548.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (Non-derivatized) - 70eV, Positivesplash10-024i-7210290000-16145da8f88f9bb256d22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (1 TMS) - 70eV, Positivesplash10-0fkj-7210029000-aec63c93d21ca3a1cdc12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS ("Graveobioside B,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveobioside B GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 10V, Positive-QTOFsplash10-0udj-0219870000-5192b488b681b10b17682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 20V, Positive-QTOFsplash10-0udi-0129400000-53895b7109d6af3aabfc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 40V, Positive-QTOFsplash10-0udi-2449100000-3662143bde110d0f23452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 10V, Negative-QTOFsplash10-01ow-0451690000-02ff3beb885b90fb5e0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 20V, Negative-QTOFsplash10-0002-0791530000-3d9a2d4855d6608b44be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 40V, Negative-QTOFsplash10-000t-3790000000-6e3912be67a05f4df37f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 10V, Positive-QTOFsplash10-0udj-0009040000-ccef2a7208b97264121b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 20V, Positive-QTOFsplash10-0xr0-0009910000-d507d817e32c6fd51e8a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 40V, Positive-QTOFsplash10-0udi-0009000000-545fc7c692e0abcd79662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 10V, Negative-QTOFsplash10-0006-0000190000-4ff7340a5767aa78251f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 20V, Negative-QTOFsplash10-01oy-0050790000-9ab869ebbf90fcbdf1362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveobioside B 40V, Negative-QTOFsplash10-0002-0090010000-42b60623757887653b562021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016515
KNApSAcK IDC00004342
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74029660
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .