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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:11 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030335

Secondary Accession Numbers

HMDB30335

Metabolite Identification

Common Name

1,2-Disinapoylgentiobiose

Description

1,2-Disinapoylgentiobiose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1,2-Disinapoylgentiobiose is found, on average, in the highest concentration within broccolis (Brassica oleracea var. italica). 1,2-Disinapoylgentiobiose has also been detected, but not quantified in, brassicas. This could make 1,2-disinapoylgentiobiose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2-Disinapoylgentiobiose.

Structure

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


  Mrv0541 05061305102D          

 53 56  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 15  5  1  0  0  0  0
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 15 10  1  0  0  0  0
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 41 28  1  0  0  0  0
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 51 22  1  0  0  0  0
 51 34  1  0  0  0  0
 52 23  1  0  0  0  0
 52 32  1  0  0  0  0
 53 24  1  0  0  0  0
 53 34  1  0  0  0  0
M  END

HMDB0030335
     RDKit          3D
1,2-Disinapoylgentiobiose
 95 98  0  0  0  0  0  0  0  0999 V2000
    0.0727   -6.4653   -3.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -6.2176   -2.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -5.0566   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -4.0353   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -2.8675   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -1.7987   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.8018   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -0.6407   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -0.6129   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4155   -1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.6108   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    1.6838   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    2.8088   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.7037    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.6175    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    2.4833    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    3.3962    4.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    3.4551    3.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    4.6885    4.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    4.6943    5.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    2.1895    4.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    2.5148    5.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0427    1.1942    6.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.0833    3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8472    1.4282   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 43 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
M  END


  Mrv0541 05061305102D          

 53 56  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 13  1  0  0  0  0
 36 23  2  0  0  0  0
 37 24  2  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45  1  1  0  0  0  0
 45 17  1  0  0  0  0
 46  2  1  0  0  0  0
 46 18  1  0  0  0  0
 47  3  1  0  0  0  0
 47 19  1  0  0  0  0
 48  4  1  0  0  0  0
 48 20  1  0  0  0  0
 49 14  1  0  0  0  0
 49 33  1  0  0  0  0
 50 21  1  0  0  0  0
 50 33  1  0  0  0  0
 51 22  1  0  0  0  0
 51 34  1  0  0  0  0
 52 23  1  0  0  0  0
 52 32  1  0  0  0  0
 53 24  1  0  0  0  0
 53 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030335

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+

> <INCHI_KEY>
MBGNTECDWBKCKH-KQQUZDAGSA-N

> <FORMULA>
C34H42O19

> <MOLECULAR_WEIGHT>
754.6859

> <EXACT_MASS>
754.232029162

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.61540215438458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.12659086633333327

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588544662879798

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987170695214031

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
177.28670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030335
     RDKit          3D
1,2-Disinapoylgentiobiose
 95 98  0  0  0  0  0  0  0  0999 V2000
    0.0727   -6.4653   -3.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -6.2176   -2.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -5.0566   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -4.0353   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -2.8675   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -1.7987   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.8018   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -0.6407   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -0.6129   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4155   -1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.6108   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    1.6838   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    2.8088   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.7037    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.6175    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    2.4833    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    3.3962    4.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    3.4551    3.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    4.6885    4.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    4.6943    5.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    2.1895    4.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    2.5148    5.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.1202    4.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    1.1942    6.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.0833    3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    0.2861    2.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    4.0715   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    4.9549   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    3.9047   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    5.0780   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    2.7454   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.2929   -1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    2.2861   -2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    2.7002   -4.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.8645   -3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.4282   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.9925   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.9564   -3.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    0.5210   -3.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    0.5036   -4.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    0.8904   -5.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.1186   -2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -0.3210   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    0.1421   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -0.2202    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545   -0.4764    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    0.5860   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.7466   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -3.7276    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -3.5445    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.3595    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -4.8774   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -5.8689   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -5.9360   -4.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -7.5715   -3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -6.1419   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -4.1881   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -0.8939   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -2.6602   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    1.5376   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    2.7585   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    1.8430    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    3.5962    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    2.5120    3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    3.5063    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    4.7707    3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    5.5510    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    4.7372    6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    1.8082    3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.7135    5.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    0.1320    4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    0.4249    6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.6100    4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    0.6540    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    4.5923    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    4.5998   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    3.9061   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    4.8072   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    3.0617   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    1.9117   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    1.3924   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2709   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    0.5479   -6.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.9774   -5.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    0.4203   -5.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -0.3915   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -1.5507    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.0541    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.1296    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    0.6028    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -1.8129    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.1725    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -2.4604    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.4629    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -6.7497   -0.9280 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  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
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
  5 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 52 53  1  0
 52  3  1  0
 31 11  1  0
 47 37  1  0
 25 16  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
 11 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 35 80  1  0
 36 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 43 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  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      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.004  20.020   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  18.480   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.671  13.090   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
CONECT    1   45                                                            
CONECT    2   46                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   23                                                       
CONECT    8    6   24                                                       
CONECT    9   15   17                                                       
CONECT   10   15   18                                                       
CONECT   11   16   19                                                       
CONECT   12   16   20                                                       
CONECT   13   21   35                                                       
CONECT   14   22   49                                                       
CONECT   15    5    9   10                                                  
CONECT   16    6   11   12                                                  
CONECT   17    9   25   45                                                  
CONECT   18   10   25   46                                                  
CONECT   19   11   26   47                                                  
CONECT   20   12   26   48                                                  
CONECT   21   13   27   50                                                  
CONECT   22   14   28   51                                                  
CONECT   23    7   36   52                                                  
CONECT   24    8   37   53                                                  
CONECT   25   17   18   38                                                  
CONECT   26   19   20   39                                                  
CONECT   27   21   29   40                                                  
CONECT   28   22   30   41                                                  
CONECT   29   27   31   42                                                  
CONECT   30   28   32   43                                                  
CONECT   31   29   33   44                                                  
CONECT   32   30   34   52                                                  
CONECT   33   31   49   50                                                  
CONECT   34   32   51   53                                                  
CONECT   35   13                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45    1   17                                                       
CONECT   46    2   18                                                       
CONECT   47    3   19                                                       
CONECT   48    4   20                                                       
CONECT   49   14   33                                                       
CONECT   50   21   33                                                       
CONECT   51   22   34                                                       
CONECT   52   23   32                                                       
CONECT   53   24   34                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0030335
HETATM    1  C1  UNL     1       0.073  -6.465  -3.489  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.982  -6.218  -2.464  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.012  -5.057  -1.707  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.101  -4.035  -1.942  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.085  -2.867  -1.223  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.857  -1.799  -1.454  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.802  -1.802  -2.369  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.716  -0.641  -2.513  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.622  -0.613  -3.373  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.554   0.415  -1.679  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.342   1.611  -1.664  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.866   1.684  -0.413  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.644   2.809  -0.173  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.109   2.704   1.255  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.037   2.617   2.134  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.465   2.483   3.455  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.776   3.396   4.229  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.458   3.455   3.801  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.807   4.688   4.392  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.802   4.694   5.763  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.767   2.190   4.260  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.988   2.515   5.381  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.721   1.120   4.672  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.043   1.194   6.029  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.981   1.083   3.877  1.00  0.00           C  
HETATM   26  O10 UNL     1      -3.799   0.286   2.721  1.00  0.00           O  
HETATM   27  C17 UNL     1      -3.888   4.072  -0.376  1.00  0.00           C  
HETATM   28  O11 UNL     1      -4.695   4.955  -1.119  1.00  0.00           O  
HETATM   29  C18 UNL     1      -2.594   3.905  -1.080  1.00  0.00           C  
HETATM   30  O12 UNL     1      -2.290   5.078  -1.844  1.00  0.00           O  
HETATM   31  C19 UNL     1      -2.431   2.745  -1.966  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.050   2.293  -1.867  1.00  0.00           O  
HETATM   33  C20 UNL     1      -0.237   2.286  -2.960  1.00  0.00           C  
HETATM   34  O14 UNL     1      -0.763   2.700  -4.055  1.00  0.00           O  
HETATM   35  C21 UNL     1       1.150   1.864  -3.029  1.00  0.00           C  
HETATM   36  C22 UNL     1       1.847   1.428  -2.019  1.00  0.00           C  
HETATM   37  C23 UNL     1       3.238   0.993  -2.042  1.00  0.00           C  
HETATM   38  C24 UNL     1       3.975   0.956  -3.201  1.00  0.00           C  
HETATM   39  C25 UNL     1       5.309   0.521  -3.196  1.00  0.00           C  
HETATM   40  O15 UNL     1       6.011   0.504  -4.397  1.00  0.00           O  
HETATM   41  C26 UNL     1       5.486   0.890  -5.637  1.00  0.00           C  
HETATM   42  C27 UNL     1       5.930   0.119  -2.060  1.00  0.00           C  
HETATM   43  O16 UNL     1       7.236  -0.321  -1.984  1.00  0.00           O  
HETATM   44  C28 UNL     1       5.209   0.142  -0.855  1.00  0.00           C  
HETATM   45  O17 UNL     1       5.703  -0.220   0.304  1.00  0.00           O  
HETATM   46  C29 UNL     1       5.855  -0.476   1.565  1.00  0.00           C  
HETATM   47  C30 UNL     1       3.870   0.586  -0.900  1.00  0.00           C  
HETATM   48  C31 UNL     1       1.051  -2.747  -0.217  1.00  0.00           C  
HETATM   49  C32 UNL     1       1.973  -3.728   0.053  1.00  0.00           C  
HETATM   50  O18 UNL     1       2.910  -3.545   1.072  1.00  0.00           O  
HETATM   51  C33 UNL     1       2.934  -2.359   1.847  1.00  0.00           C  
HETATM   52  C34 UNL     1       1.942  -4.877  -0.700  1.00  0.00           C  
HETATM   53  O19 UNL     1       2.861  -5.869  -0.441  1.00  0.00           O  
HETATM   54  H1  UNL     1       0.396  -5.936  -4.412  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.064  -7.571  -3.688  1.00  0.00           H  
HETATM   56  H3  UNL     1      -0.963  -6.142  -3.186  1.00  0.00           H  
HETATM   57  H4  UNL     1      -0.612  -4.188  -2.723  1.00  0.00           H  
HETATM   58  H5  UNL     1      -0.805  -0.894  -0.830  1.00  0.00           H  
HETATM   59  H6  UNL     1      -1.899  -2.660  -3.009  1.00  0.00           H  
HETATM   60  H7  UNL     1      -4.123   1.538  -2.466  1.00  0.00           H  
HETATM   61  H8  UNL     1      -5.527   2.758  -0.855  1.00  0.00           H  
HETATM   62  H9  UNL     1      -5.825   1.843   1.408  1.00  0.00           H  
HETATM   63  H10 UNL     1      -5.714   3.596   1.582  1.00  0.00           H  
HETATM   64  H11 UNL     1      -5.558   2.512   3.543  1.00  0.00           H  
HETATM   65  H12 UNL     1      -2.341   3.506   2.710  1.00  0.00           H  
HETATM   66  H13 UNL     1      -0.787   4.771   3.942  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.383   5.551   4.003  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.873   4.737   6.079  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.055   1.808   3.502  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.610   1.713   5.809  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.197   0.132   4.494  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.665   0.425   6.212  1.00  0.00           H  
HETATM   73  H20 UNL     1      -4.782   0.610   4.461  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.061   0.654   2.194  1.00  0.00           H  
HETATM   75  H22 UNL     1      -3.734   4.592   0.615  1.00  0.00           H  
HETATM   76  H23 UNL     1      -4.860   4.600  -2.042  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.782   3.906  -0.295  1.00  0.00           H  
HETATM   78  H25 UNL     1      -1.548   4.807  -2.474  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.593   3.062  -3.042  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.656   1.912  -3.985  1.00  0.00           H  
HETATM   81  H28 UNL     1       1.315   1.392  -1.057  1.00  0.00           H  
HETATM   82  H29 UNL     1       3.512   1.271  -4.124  1.00  0.00           H  
HETATM   83  H30 UNL     1       6.177   0.548  -6.431  1.00  0.00           H  
HETATM   84  H31 UNL     1       5.354   1.977  -5.759  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.488   0.420  -5.858  1.00  0.00           H  
HETATM   86  H33 UNL     1       7.874  -0.392  -2.758  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.712  -1.551   1.865  1.00  0.00           H  
HETATM   88  H35 UNL     1       5.067   0.054   2.201  1.00  0.00           H  
HETATM   89  H36 UNL     1       6.826  -0.130   2.066  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.309   0.603   0.040  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.044  -1.813   0.364  1.00  0.00           H  
HETATM   92  H39 UNL     1       1.942  -2.172   2.334  1.00  0.00           H  
HETATM   93  H40 UNL     1       3.650  -2.460   2.685  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.173  -1.463   1.268  1.00  0.00           H  
HETATM   95  H42 UNL     1       2.931  -6.750  -0.928  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5   57
CONECT    5    6   48   48
CONECT    6    7    7   58
CONECT    7    8   59
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   31   60
CONECT   12   13
CONECT   13   14   27   61
CONECT   14   15   62   63
CONECT   15   16
CONECT   16   17   25   64
CONECT   17   18
CONECT   18   19   21   65
CONECT   19   20   66   67
CONECT   20   68
CONECT   21   22   23   69
CONECT   22   70
CONECT   23   24   25   71
CONECT   24   72
CONECT   25   26   73
CONECT   26   74
CONECT   27   28   29   75
CONECT   28   76
CONECT   29   30   31   77
CONECT   30   78
CONECT   31   32   79
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   80
CONECT   36   37   81
CONECT   37   38   38   47
CONECT   38   39   82
CONECT   39   40   42   42
CONECT   40   41
CONECT   41   83   84   85
CONECT   42   43   44
CONECT   43   86
CONECT   44   45   47   47
CONECT   45   46
CONECT   46   87   88   89
CONECT   47   90
CONECT   48   49   91
CONECT   49   50   52   52
CONECT   50   51
CONECT   51   92   93   94
CONECT   52   53
CONECT   53   95
END

HMDB0030335
     RDKit          3D
1,2-Disinapoylgentiobiose
 95 98  0  0  0  0  0  0  0  0999 V2000
    0.0727   -6.4653   -3.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -6.2176   -2.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -5.0566   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -4.0353   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -2.8675   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -1.7987   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.8018   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -0.6407   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -0.6129   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4155   -1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.6108   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    1.6838   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    2.8088   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.7037    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.6175    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    2.4833    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    3.3962    4.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    3.4551    3.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    4.6885    4.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    4.6943    5.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    2.1895    4.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    2.5148    5.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.1202    4.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    1.1942    6.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.0833    3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    0.2861    2.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    4.0715   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    4.9549   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    3.9047   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    5.0780   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    2.7454   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.2929   -1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    2.2861   -2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    2.7002   -4.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.8645   -3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.4282   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.9925   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.9564   -3.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    0.5210   -3.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    0.5036   -4.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    0.8904   -5.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.1186   -2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -0.3210   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    0.1421   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -0.2202    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545   -0.4764    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    0.5860   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.7466   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -3.7276    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -3.5445    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.3595    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -4.8774   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -5.8689   -0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -5.9360   -4.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -7.5715   -3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -6.1419   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -4.1881   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -0.8939   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -2.6602   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    1.5376   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    2.7585   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    1.8430    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    3.5962    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    2.5120    3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    3.5063    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    4.7707    3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    5.5510    4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    4.7372    6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    1.8082    3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.7135    5.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    0.1320    4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    0.4249    6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.6100    4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    0.6540    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    4.5923    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    4.5998   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    3.9061   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    4.8072   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    3.0617   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    1.9117   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    1.3924   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2709   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    0.5479   -6.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.9774   -5.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    0.4203   -5.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -0.3915   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -1.5507    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.0541    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.1296    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    0.6028    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -1.8129    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.1725    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -2.4604    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.4629    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -6.7497   -0.9280 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  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
 13 27  1  0
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 31 32  1  0
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 33 35  1  0
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 48 49  1  0
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 53 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	HMDB
1,2-Disinapoylgentiobiose	MeSH

Chemical Formula

C₃₄H₄₂O₁₉

Average Molecular Weight

754.6859

Monoisotopic Molecular Weight

754.232029162

IUPAC Name

4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+

InChI Key

MBGNTECDWBKCKH-KQQUZDAGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Dimethoxybenzene
Methoxyphenol
M-dimethoxybenzene
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Styrene
Fatty acid ester
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030335)
Cytoplasm (HMDB: HMDB0030335)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030335)

Source

Endogenous

Endogenous (HMDB: HMDB0030335)

Plant

Plant (HMDB: HMDB0030335)

Exogenous

Food

Food (HMDB: HMDB0030335)

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Brassica

Brassicas (FooDB: FOOD00857)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	0.89	ALOGPS
logP	0.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	177.29 m³·mol⁻¹	ChemAxon
Polarizability	75.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	255.957	30932474
DeepCCS	[M-H]-	253.976	30932474
DeepCCS	[M-2H]-	287.216	30932474
DeepCCS	[M+Na]+	261.698	30932474
AllCCS	[M+H]+	260.3	32859911
AllCCS	[M+H-H2O]+	259.9	32859911
AllCCS	[M+NH4]+	260.6	32859911
AllCCS	[M+Na]+	260.7	32859911
AllCCS	[M-H]-	253.1	32859911
AllCCS	[M+Na-2H]-	257.0	32859911
AllCCS	[M+HCOO]-	261.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Disinapoylgentiobiose	COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	7915.5	Standard polar	33892256
1,2-Disinapoylgentiobiose	COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	5680.1	Standard non polar	33892256
1,2-Disinapoylgentiobiose	COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O	6255.1	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 - 1,2-Disinapoylgentiobiose GC-MS (Non-derivatized) - 70eV, Positive	splash10-06zi-4960072600-43fb9a06b1e89f9f51d0	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Disinapoylgentiobiose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - 1,2-Disinapoylgentiobiose 10V, Positive-QTOF	splash10-0a5i-0152090600-7c55ed01bd51d4ef6599	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 20V, Positive-QTOF	splash10-0a70-0587090400-b6e95bf4c4f9ede0f5bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 40V, Positive-QTOF	splash10-00or-3459070100-bac721f38bb46635d108	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 10V, Negative-QTOF	splash10-0zor-1490260500-19ff999d3b1689d3501a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 20V, Negative-QTOF	splash10-00fr-1592040100-e076c64f4c5a574ce1c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 40V, Negative-QTOF	splash10-05fr-1490000000-ac8701a41845ae93205d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 10V, Negative-QTOF	splash10-0kmi-0190030500-14accf08181868ff0abb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 20V, Negative-QTOF	splash10-0a5c-1540196400-0047ea3f5cb636ee7045	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 40V, Negative-QTOF	splash10-0aor-3320029100-e1176ff8bf36496bbd71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 10V, Positive-QTOF	splash10-0a4i-0451040900-fee8407ec97ebdd1e83c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 20V, Positive-QTOF	splash10-004i-0920021100-c5766a51942136314411	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Disinapoylgentiobiose 40V, Positive-QTOF	splash10-004i-4524379000-b8ebf40e14983c48de99	2021-09-23	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

509

FooDB ID

FDB002178

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751000

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1,2-Disinapoylgentiobiose (HMDB0030335)

MOL for HMDB0030335 (1,2-Disinapoylgentiobiose)

3D MOL for HMDB0030335 (1,2-Disinapoylgentiobiose)

3D SDF for HMDB0030335 (1,2-Disinapoylgentiobiose)

3D-SDF for HMDB0030335 (1,2-Disinapoylgentiobiose)

PDB for HMDB0030335 (1,2-Disinapoylgentiobiose)

3D PDB for HMDB0030335 (1,2-Disinapoylgentiobiose)

SMILES for HMDB0030335 (1,2-Disinapoylgentiobiose)

INCHI for HMDB0030335 (1,2-Disinapoylgentiobiose)

Structure for HMDB0030335 (1,2-Disinapoylgentiobiose)

3D Structure for HMDB0030335 (1,2-Disinapoylgentiobiose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra