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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:26:52 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034571

Secondary Accession Numbers

HMDB34571

Metabolite Identification

Common Name

Chrysophanol 1-triglucoside

Description

Chrysophanol 1-triglucoside belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Chrysophanol 1-triglucoside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make chrysophanol 1-triglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysophanol 1-triglucoside.

Structure

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


  Mrv0541 05061307552D          

 52 57  0  0  0  0            999 V2000
    0.0000    0.8250    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
    4.2868    0.8250    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
    1.4289    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 19 14  1  0  0  0  0
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 27 26  1  0  0  0  0
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 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36 13  1  0  0  0  0
 37 20  2  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  2  0  0  0  0
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 43 26  1  0  0  0  0
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 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 14  1  0  0  0  0
 48 32  1  0  0  0  0
 49 16  1  0  0  0  0
 49 31  1  0  0  0  0
 50 15  1  0  0  0  0
 50 33  1  0  0  0  0
 51 17  1  0  0  0  0
 51 32  1  0  0  0  0
 52 30  1  0  0  0  0
 52 33  1  0  0  0  0
M  END

HMDB0034571
     RDKit          3D
Chrysophanol 1-triglucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    6.6277   -2.6500   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -1.9007   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -1.2958   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.5885   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    0.0408   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    0.0972   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -0.5252   -1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.1376   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.7444    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7781    0.9051   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    1.4636   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.0717    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    0.6429    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063    0.2594    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8784    1.3328    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    0.8744    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216    0.5901   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5850    0.1210   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6349   -0.5378    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7159   -1.8774    3.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8315   -0.7898    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.1632    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.5478   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.2198    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2912    1.1387    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8123    2.1426    3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307552D          

 52 57  0  0  0  0            999 V2000
    0.0000    0.8250    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
    4.2868    0.8250    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
    1.4289    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36 13  1  0  0  0  0
 37 20  2  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  2  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 14  1  0  0  0  0
 48 32  1  0  0  0  0
 49 16  1  0  0  0  0
 49 31  1  0  0  0  0
 50 15  1  0  0  0  0
 50 33  1  0  0  0  0
 51 17  1  0  0  0  0
 51 32  1  0  0  0  0
 52 30  1  0  0  0  0
 52 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034571

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3

> <INCHI_KEY>
SOWISUOFXLRAML-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.56355581328305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-2.3347425640000004

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.775024312174974

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39024250786057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685998833847

> <JCHEM_POLAR_SURFACE_AREA>
312.05000000000007

> <JCHEM_REFRACTIVITY>
167.12500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034571
     RDKit          3D
Chrysophanol 1-triglucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    6.6277   -2.6500   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -1.9007   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -1.2958   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.5885   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    0.0408   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    0.0972   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -0.5252   -1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.1376   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.7444    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -1.2174    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -0.3718    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.2929   -1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.2691   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.6342   -2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    0.0679   -3.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.9051   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    1.4636   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.0717    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    0.6429    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063    0.2594    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8784    1.3328    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    0.8744    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216    0.5901   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5850    0.1210   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -0.4020    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3494   -1.5165    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6349   -0.5378    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7159   -1.8774    3.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.2102    3.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    0.8368    3.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7898    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.1632    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.5478   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.2198    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.2812   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    3.5426   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    1.4914   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    2.0498   -2.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -0.5190   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -1.1133   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296   -1.8204   -2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -1.0238   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7803   -1.5824   -0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808   -0.2874    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387   -0.1620    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    0.5423    3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912    1.1387    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    1.0332    2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.6201    2.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    0.3147    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.2160    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.7596    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -1.9727   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -3.0677   -4.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -3.5153   -4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180   -1.3968   -3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.4827   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.1824    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -1.6707    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -0.2983    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.6464    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.1223   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -1.6035   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -0.8961   -3.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    0.3674   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.7454   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.1216   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.7810    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266   -0.5230    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9028    1.6723    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -0.1067   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1451    1.5602   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5198   -0.8404   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5200   -0.3412    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1778   -2.3502    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651    0.0540    4.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343   -2.1196    4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -1.0808    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792    1.7147    3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.5218    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -2.6529    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.6168   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    2.0425    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    2.3594   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    3.4717   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.4705   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    2.5731   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -2.2822   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626   -0.6466    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3554    0.6236    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    1.6991    4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    2.1426    3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  4 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 41  2  1  0
 50 44  1  0
 37  6  1  0
 51 39  1  0
 31 11  1  0
 29 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  6 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  0
 41 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 49 92  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       0.000   1.540   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   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      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668  17.710   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2   11                                                       
CONECT    4    2   13                                                       
CONECT    5   10   12                                                       
CONECT    6   10   14                                                       
CONECT    7   15   34                                                       
CONECT    8   16   35                                                       
CONECT    9   17   47                                                       
CONECT   10    1    5    6                                                  
CONECT   11    3   18   20                                                  
CONECT   12    5   19   20                                                  
CONECT   13    4   18   36                                                  
CONECT   14    6   19   48                                                  
CONECT   15    7   21   50                                                  
CONECT   16    8   23   49                                                  
CONECT   17    9   22   51                                                  
CONECT   18   11   13   24                                                  
CONECT   19   12   14   24                                                  
CONECT   20   11   12   37                                                  
CONECT   21   15   25   38                                                  
CONECT   22   17   26   39                                                  
CONECT   23   16   30   40                                                  
CONECT   24   18   19   41                                                  
CONECT   25   21   28   42                                                  
CONECT   26   22   27   43                                                  
CONECT   27   26   32   44                                                  
CONECT   28   25   33   45                                                  
CONECT   29   30   31   46                                                  
CONECT   30   23   29   52                                                  
CONECT   31   29   47   49                                                  
CONECT   32   27   48   51                                                  
CONECT   33   28   50   52                                                  
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   13                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47    9   31                                                       
CONECT   48   14   32                                                       
CONECT   49   16   31                                                       
CONECT   50   15   33                                                       
CONECT   51   17   32                                                       
CONECT   52   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0034571
HETATM    1  C1  UNL     1       6.628  -2.650  -4.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.534  -1.901  -3.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.330  -1.296  -2.804  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.184  -0.588  -1.635  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.023   0.041  -1.232  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.806   0.097  -1.880  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.769  -0.525  -1.196  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.432   0.138  -0.022  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.604  -0.744   0.833  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.570  -1.217   0.368  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.618  -0.372   0.138  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.805  -0.293  -1.220  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.929   0.269  -1.707  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.724  -0.634  -2.631  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.848   0.068  -3.054  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.778   0.905  -0.653  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.938   1.464  -1.157  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.079  -0.072   0.463  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.680   0.643   1.494  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.006   0.259   1.682  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.878   1.333   1.496  1.00  0.00           O  
HETATM   22  C14 UNL     1      -8.157   0.874   1.293  1.00  0.00           C  
HETATM   23  C15 UNL     1      -8.322   0.590  -0.189  1.00  0.00           C  
HETATM   24  O9  UNL     1      -9.585   0.121  -0.500  1.00  0.00           O  
HETATM   25  C16 UNL     1      -8.455  -0.402   2.044  1.00  0.00           C  
HETATM   26  O10 UNL     1      -8.349  -1.517   1.215  1.00  0.00           O  
HETATM   27  C17 UNL     1      -7.635  -0.538   3.302  1.00  0.00           C  
HETATM   28  O11 UNL     1      -7.716  -1.877   3.698  1.00  0.00           O  
HETATM   29  C18 UNL     1      -6.178  -0.210   3.109  1.00  0.00           C  
HETATM   30  O12 UNL     1      -5.841   0.837   3.967  1.00  0.00           O  
HETATM   31  C19 UNL     1      -2.832  -0.790   0.914  1.00  0.00           C  
HETATM   32  O13 UNL     1      -3.060  -2.163   0.890  1.00  0.00           O  
HETATM   33  C20 UNL     1       1.061   1.548  -0.215  1.00  0.00           C  
HETATM   34  O14 UNL     1       0.817   2.220   0.964  1.00  0.00           O  
HETATM   35  C21 UNL     1       2.119   2.281  -1.053  1.00  0.00           C  
HETATM   36  O15 UNL     1       1.711   3.543  -1.407  1.00  0.00           O  
HETATM   37  C22 UNL     1       2.451   1.491  -2.284  1.00  0.00           C  
HETATM   38  O16 UNL     1       3.566   2.050  -2.911  1.00  0.00           O  
HETATM   39  C23 UNL     1       6.317  -0.519  -0.811  1.00  0.00           C  
HETATM   40  C24 UNL     1       7.514  -1.113  -1.129  1.00  0.00           C  
HETATM   41  C25 UNL     1       7.630  -1.820  -2.316  1.00  0.00           C  
HETATM   42  C26 UNL     1       8.679  -1.024  -0.250  1.00  0.00           C  
HETATM   43  O17 UNL     1       9.780  -1.582  -0.564  1.00  0.00           O  
HETATM   44  C27 UNL     1       8.581  -0.287   0.998  1.00  0.00           C  
HETATM   45  C28 UNL     1       9.639  -0.162   1.875  1.00  0.00           C  
HETATM   46  C29 UNL     1       9.507   0.542   3.047  1.00  0.00           C  
HETATM   47  C30 UNL     1       8.291   1.139   3.356  1.00  0.00           C  
HETATM   48  C31 UNL     1       7.216   1.033   2.504  1.00  0.00           C  
HETATM   49  O18 UNL     1       5.971   1.620   2.779  1.00  0.00           O  
HETATM   50  C32 UNL     1       7.386   0.315   1.330  1.00  0.00           C  
HETATM   51  C33 UNL     1       6.220   0.216   0.436  1.00  0.00           C  
HETATM   52  O19 UNL     1       5.125   0.760   0.725  1.00  0.00           O  
HETATM   53  H1  UNL     1       6.947  -1.973  -5.232  1.00  0.00           H  
HETATM   54  H2  UNL     1       5.631  -3.068  -4.705  1.00  0.00           H  
HETATM   55  H3  UNL     1       7.317  -3.515  -4.354  1.00  0.00           H  
HETATM   56  H4  UNL     1       4.518  -1.397  -3.485  1.00  0.00           H  
HETATM   57  H5  UNL     1       2.885  -0.483  -2.848  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.451   0.182   0.525  1.00  0.00           H  
HETATM   59  H7  UNL     1       1.254  -1.671   1.022  1.00  0.00           H  
HETATM   60  H8  UNL     1       0.438  -0.298   1.862  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.356   0.646   0.469  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.598   1.122  -2.379  1.00  0.00           H  
HETATM   63  H11 UNL     1      -3.989  -1.604  -2.147  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.148  -0.896  -3.542  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.758   0.367  -3.994  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.181   1.745  -0.211  1.00  0.00           H  
HETATM   67  H15 UNL     1      -4.680   2.122  -1.861  1.00  0.00           H  
HETATM   68  H16 UNL     1      -4.826  -0.781   0.059  1.00  0.00           H  
HETATM   69  H17 UNL     1      -6.227  -0.523   0.951  1.00  0.00           H  
HETATM   70  H18 UNL     1      -8.903   1.672   1.542  1.00  0.00           H  
HETATM   71  H19 UNL     1      -7.531  -0.107  -0.559  1.00  0.00           H  
HETATM   72  H20 UNL     1      -8.145   1.560  -0.737  1.00  0.00           H  
HETATM   73  H21 UNL     1      -9.520  -0.840  -0.791  1.00  0.00           H  
HETATM   74  H22 UNL     1      -9.520  -0.341   2.359  1.00  0.00           H  
HETATM   75  H23 UNL     1      -8.178  -2.350   1.690  1.00  0.00           H  
HETATM   76  H24 UNL     1      -8.065   0.054   4.140  1.00  0.00           H  
HETATM   77  H25 UNL     1      -7.034  -2.120   4.361  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.526  -1.081   3.313  1.00  0.00           H  
HETATM   79  H27 UNL     1      -5.879   1.715   3.522  1.00  0.00           H  
HETATM   80  H28 UNL     1      -2.671  -0.522   1.978  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.274  -2.653   0.540  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.155   1.617  -0.851  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.514   2.043   1.638  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.028   2.359  -0.433  1.00  0.00           H  
HETATM   85  H33 UNL     1       0.792   3.472  -1.789  1.00  0.00           H  
HETATM   86  H34 UNL     1       1.619   1.470  -3.020  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.061   2.573  -2.229  1.00  0.00           H  
HETATM   88  H36 UNL     1       8.584  -2.282  -2.546  1.00  0.00           H  
HETATM   89  H37 UNL     1      10.563  -0.647   1.585  1.00  0.00           H  
HETATM   90  H38 UNL     1      10.355   0.624   3.715  1.00  0.00           H  
HETATM   91  H39 UNL     1       8.174   1.699   4.281  1.00  0.00           H  
HETATM   92  H40 UNL     1       5.812   2.143   3.607  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    3   41
CONECT    3    4   56
CONECT    4    5   39   39
CONECT    5    6
CONECT    6    7   37   57
CONECT    7    8
CONECT    8    9   33   58
CONECT    9   10   59   60
CONECT   10   11
CONECT   11   12   31   61
CONECT   12   13
CONECT   13   14   16   62
CONECT   14   15   63   64
CONECT   15   65
CONECT   16   17   18   66
CONECT   17   67
CONECT   18   19   31   68
CONECT   19   20
CONECT   20   21   29   69
CONECT   21   22
CONECT   22   23   25   70
CONECT   23   24   71   72
CONECT   24   73
CONECT   25   26   27   74
CONECT   26   75
CONECT   27   28   29   76
CONECT   28   77
CONECT   29   30   78
CONECT   30   79
CONECT   31   32   80
CONECT   32   81
CONECT   33   34   35   82
CONECT   34   83
CONECT   35   36   37   84
CONECT   36   85
CONECT   37   38   86
CONECT   38   87
CONECT   39   40   51
CONECT   40   41   41   42
CONECT   41   88
CONECT   42   43   43   44
CONECT   44   45   45   50
CONECT   45   46   89
CONECT   46   47   47   90
CONECT   47   48   91
CONECT   48   49   50   50
CONECT   49   92
CONECT   50   51
CONECT   51   52   52
END

HMDB0034571
     RDKit          3D
Chrysophanol 1-triglucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    6.6277   -2.6500   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -1.9007   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -1.2958   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -0.5885   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    0.0408   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    0.0972   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -0.5252   -1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.1376   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.7444    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -1.2174    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -0.3718    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.2929   -1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.2691   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.6342   -2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    0.0679   -3.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.9051   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    1.4636   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.0717    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    0.6429    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063    0.2594    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8784    1.3328    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    0.8744    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216    0.5901   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5850    0.1210   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -0.4020    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3494   -1.5165    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6349   -0.5378    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7159   -1.8774    3.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.2102    3.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    0.8368    3.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7898    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.1632    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.5478   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.2198    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.2812   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    3.5426   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    1.4914   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    2.0498   -2.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -0.5190   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -1.1133   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296   -1.8204   -2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -1.0238   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7803   -1.5824   -0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808   -0.2874    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387   -0.1620    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    0.5423    3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912    1.1387    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    1.0332    2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.6201    2.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    0.3147    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.2160    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.7596    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -1.9727   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -3.0677   -4.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -3.5153   -4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180   -1.3968   -3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.4827   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.1824    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -1.6707    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -0.2983    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.6464    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.1223   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -1.6035   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -0.8961   -3.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    0.3674   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.7454   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.1216   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.7810    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266   -0.5230    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9028    1.6723    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -0.1067   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1451    1.5602   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5198   -0.8404   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5200   -0.3412    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1778   -2.3502    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651    0.0540    4.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343   -2.1196    4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -1.0808    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792    1.7147    3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.5218    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -2.6529    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.6168   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    2.0425    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    2.3594   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    3.4717   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.4705   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    2.5731   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -2.2822   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626   -0.6466    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3554    0.6236    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    1.6991    4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    2.1426    3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

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

Traditional Name

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

CAS Registry Number

120181-07-9

SMILES

CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3

InChI Key

SOWISUOFXLRAML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Anthracene
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034571)
Cytoplasm (HMDB: HMDB0034571)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034571)

Source

Exogenous

Food

Food (HMDB: HMDB0034571)

Coffee and coffee product

Coffee

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

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0034571)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	284 - 286 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.1 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-2.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.12 m³·mol⁻¹	ChemAxon
Polarizability	71.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	264.45	31661259
DarkChem	[M-H]-	250.049	31661259
DeepCCS	[M+H]+	261.502	30932474
DeepCCS	[M-H]-	259.359	30932474
DeepCCS	[M-2H]-	292.598	30932474
DeepCCS	[M+Na]+	267.414	30932474
AllCCS	[M+H]+	251.0	32859911
AllCCS	[M+H-H2O]+	250.8	32859911
AllCCS	[M+NH4]+	251.2	32859911
AllCCS	[M+Na]+	251.3	32859911
AllCCS	[M-H]-	244.3	32859911
AllCCS	[M+Na-2H]-	247.7	32859911
AllCCS	[M+HCOO]-	251.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysophanol 1-triglucoside	CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1	5422.5	Standard polar	33892256
Chrysophanol 1-triglucoside	CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1	5378.6	Standard non polar	33892256
Chrysophanol 1-triglucoside	CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1	6379.2	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 - Chrysophanol 1-triglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 1-triglucoside GC-MS (TMS_2_14) - 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 - Chrysophanol 1-triglucoside 10V, Positive-QTOF	splash10-0c00-0191180800-017418bbb2b0cf93ae98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 20V, Positive-QTOF	splash10-0a4i-0191130000-abb7aa45ed840248b74a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 40V, Positive-QTOF	splash10-0a4i-0591020000-c98bdfe7a0ea35bd5b21	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 10V, Negative-QTOF	splash10-0uki-0393331800-d06bd9df477f6382ebc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 20V, Negative-QTOF	splash10-0udi-1392020100-34b8459118f246de2133	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 40V, Negative-QTOF	splash10-0udi-2490000000-d1a4997cefe01c6ee8f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 10V, Negative-QTOF	splash10-000i-0030000900-df8ed3df8186d3f7ecc9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 20V, Negative-QTOF	splash10-0uy0-3191218500-5b5f9b967d6e0d144faa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 40V, Negative-QTOF	splash10-0udi-3290001000-92f48e1b53c5538df4bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 10V, Positive-QTOF	splash10-0a4i-0090100100-e6a7b07e9e2601a8b668	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 20V, Positive-QTOF	splash10-0a4i-0290000000-4d9c80ade4ad23b46236	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-triglucoside 40V, Positive-QTOF	splash10-0a4r-2290000000-bbb80788daaafd80d1a4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013084

KNApSAcK ID

C00054110

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

14213506

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 Chrysophanol 1-triglucoside (HMDB0034571)

MOL for HMDB0034571 (Chrysophanol 1-triglucoside)

3D MOL for HMDB0034571 (Chrysophanol 1-triglucoside)

3D SDF for HMDB0034571 (Chrysophanol 1-triglucoside)

3D-SDF for HMDB0034571 (Chrysophanol 1-triglucoside)

PDB for HMDB0034571 (Chrysophanol 1-triglucoside)

3D PDB for HMDB0034571 (Chrysophanol 1-triglucoside)

SMILES for HMDB0034571 (Chrysophanol 1-triglucoside)

INCHI for HMDB0034571 (Chrysophanol 1-triglucoside)

Structure for HMDB0034571 (Chrysophanol 1-triglucoside)

3D Structure for HMDB0034571 (Chrysophanol 1-triglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra