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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:19:47 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037087

Secondary Accession Numbers

HMDB37087

Metabolite Identification

Common Name

Chrysophanol 8-(6-galloylglucoside)

Description

Chrysophanol 8-(6-galloylglucoside) belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Chrysophanol 8-(6-galloylglucoside) has been detected, but not quantified in, green vegetables. This could make chrysophanol 8-(6-galloylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysophanol 8-(6-galloylglucoside).

Structure

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


  Mrv0541 05061309342D          

 41 45  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.8579    0.0000    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
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    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
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 41 18  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0037087
     RDKit          3D
Chrysophanol 8-(6-galloylglucoside)
 65 69  0  0  0  0  0  0  0  0999 V2000
   -9.5387    1.6151    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267    1.1854    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146    2.1231    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5655   -2.1890    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0954   -1.4291   -3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv0541 05061309342D          

 41 45  0  0  0  0            999 V2000
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 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 28  1  0  0  0  0
 41 18  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037087

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3

> <INCHI_KEY>
KBGOIDOUXFNKHS-UHFFFAOYSA-N

> <FORMULA>
C28H24O13

> <MOLECULAR_WEIGHT>
568.4824

> <EXACT_MASS>
568.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.729038077608394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.791532610999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502804032923626

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.090334855588733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491104859515717

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999993

> <JCHEM_REFRACTIVITY>
138.06309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037087
     RDKit          3D
Chrysophanol 8-(6-galloylglucoside)
 65 69  0  0  0  0  0  0  0  0999 V2000
   -9.5387    1.6151    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267    1.1854    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146    2.1231    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941    1.7634    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    2.6782   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.4566    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4112   -0.5065    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193   -0.1065    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9795   -1.8685    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -2.7422    1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -2.1890    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -3.4900    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -3.8198    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -2.8503    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -1.5587    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.5353   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -0.5561   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.2793    0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    0.6818    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -0.3410    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -0.1680    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -0.0912   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -0.2222   -1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.1458   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    0.2170   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200    0.4395   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5836    0.5010   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.5961    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    0.8196    0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.5250    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.6859    2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405    0.3033    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    1.3540   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    2.6248   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.6713   -2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    0.0685   -3.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.2861   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.4907   -2.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -1.2659    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    0.0858    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.9705   -0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6828    2.1853    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1411    0.6889    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9249    2.1483    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    3.1487    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    3.6190   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4367   -0.8640    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834   -4.2130    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -4.8262    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -3.1144    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -1.5788   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.5237    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.3226    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.6011    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    0.1010   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    0.3942   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1736    0.8665   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189    0.6367    3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    0.2560    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.5919   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    2.5672   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    1.5031   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -0.0741   -3.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.0895   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.4291   -3.4490 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
  8  2  1  0
 39 11  1  0
 40  6  1  0
 37 17  1  0
 32 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 25 55  1  0
 27 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2   12                                                       
CONECT    4    2   17                                                       
CONECT    5   10   13                                                       
CONECT    6   10   14                                                       
CONECT    7   11   15                                                       
CONECT    8   11   16                                                       
CONECT    9   18   39                                                       
CONECT   10    1    5    6                                                  
CONECT   11    7    8   27                                                  
CONECT   12    3   20   21                                                  
CONECT   13    5   19   21                                                  
CONECT   14    6   19   29                                                  
CONECT   15    7   22   30                                                  
CONECT   16    8   22   31                                                  
CONECT   17    4   20   40                                                  
CONECT   18    9   23   41                                                  
CONECT   19   13   14   24                                                  
CONECT   20   12   17   24                                                  
CONECT   21   12   13   32                                                  
CONECT   22   15   16   33                                                  
CONECT   23   18   25   34                                                  
CONECT   24   19   20   35                                                  
CONECT   25   23   26   36                                                  
CONECT   26   25   28   37                                                  
CONECT   27   11   38   39                                                  
CONECT   28   26   40   41                                                  
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39    9   27                                                       
CONECT   40   17   28                                                       
CONECT   41   18   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0037087
HETATM    1  C1  UNL     1      -9.539   1.615   0.996  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.127   1.185   0.816  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.215   2.123   0.380  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.894   1.763   0.200  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.947   2.678  -0.237  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.500   0.457   0.463  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.411  -0.507   0.906  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.719  -0.106   1.072  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.980  -1.868   1.175  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.788  -2.742   1.573  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.565  -2.189   0.967  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.135  -3.490   1.221  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.813  -3.820   1.035  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.906  -2.850   0.591  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.302  -1.559   0.332  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.505  -0.535  -0.102  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.129  -0.556  -0.373  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.459   0.279   0.521  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.760   0.682   0.250  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.763  -0.341   0.662  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.085  -0.168   0.546  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.030  -0.091  -0.407  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.702  -0.222  -1.585  1.00  0.00           O  
HETATM   24  C18 UNL     1       6.461   0.146  -0.115  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.368   0.217  -1.145  1.00  0.00           C  
HETATM   26  C20 UNL     1       8.720   0.440  -0.921  1.00  0.00           C  
HETATM   27  O7  UNL     1       9.584   0.501  -2.000  1.00  0.00           O  
HETATM   28  C21 UNL     1       9.187   0.596   0.366  1.00  0.00           C  
HETATM   29  O8  UNL     1      10.537   0.820   0.611  1.00  0.00           O  
HETATM   30  C22 UNL     1       8.280   0.525   1.400  1.00  0.00           C  
HETATM   31  O9  UNL     1       8.773   0.686   2.693  1.00  0.00           O  
HETATM   32  C23 UNL     1       6.941   0.303   1.158  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.895   1.354  -1.048  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.238   2.625  -0.910  1.00  0.00           O  
HETATM   35  C25 UNL     1       1.184   0.671  -2.163  1.00  0.00           C  
HETATM   36  O11 UNL     1       2.111   0.069  -3.051  1.00  0.00           O  
HETATM   37  C26 UNL     1       0.117  -0.286  -1.812  1.00  0.00           C  
HETATM   38  O12 UNL     1       0.351  -1.491  -2.497  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.654  -1.266   0.534  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.111   0.086   0.273  1.00  0.00           C  
HETATM   41  O13 UNL     1      -3.315   0.970  -0.125  1.00  0.00           O  
HETATM   42  H1  UNL     1      -9.683   2.185   1.936  1.00  0.00           H  
HETATM   43  H2  UNL     1     -10.141   0.689   1.094  1.00  0.00           H  
HETATM   44  H3  UNL     1      -9.925   2.148   0.108  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.561   3.149   0.182  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.267   3.619  -0.419  1.00  0.00           H  
HETATM   47  H6  UNL     1      -8.437  -0.864   1.420  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.883  -4.213   1.567  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.470  -4.826   1.229  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.857  -3.114   0.443  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.230  -1.579  -0.151  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.899   1.524   1.027  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.467  -1.323   0.157  1.00  0.00           H  
HETATM   54  H13 UNL     1       2.570  -0.601   1.772  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.056   0.101  -2.178  1.00  0.00           H  
HETATM   56  H15 UNL     1       9.280   0.394  -2.939  1.00  0.00           H  
HETATM   57  H16 UNL     1      11.174   0.866  -0.171  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.119   0.637   3.477  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.270   0.256   2.002  1.00  0.00           H  
HETATM   60  H19 UNL     1       2.914   1.592  -1.342  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.541   2.567  -0.212  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.774   1.503  -2.832  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.688  -0.074  -3.942  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.845   0.090  -2.275  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.095  -1.429  -3.449  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    8
CONECT    3    4   45
CONECT    4    5    6    6
CONECT    5   46
CONECT    6    7   40
CONECT    7    8    8    9
CONECT    8   47
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   48
CONECT   13   14   14   49
CONECT   14   15   50
CONECT   15   16   39   39
CONECT   16   17
CONECT   17   18   37   51
CONECT   18   19
CONECT   19   20   33   52
CONECT   20   21   53   54
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   55
CONECT   26   27   28   28
CONECT   27   56
CONECT   28   29   30
CONECT   29   57
CONECT   30   31   32   32
CONECT   31   58
CONECT   32   59
CONECT   33   34   35   60
CONECT   34   61
CONECT   35   36   37   62
CONECT   36   63
CONECT   37   38   64
CONECT   38   65
CONECT   39   40
CONECT   40   41   41
END

HMDB0037087
     RDKit          3D
Chrysophanol 8-(6-galloylglucoside)
 65 69  0  0  0  0  0  0  0  0999 V2000
   -9.5387    1.6151    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267    1.1854    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146    2.1231    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941    1.7634    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    2.6782   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.4566    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4112   -0.5065    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193   -0.1065    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9795   -1.8685    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -2.7422    1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -2.1890    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -3.4900    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -3.8198    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -2.8503    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -1.5587    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.5353   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -0.5561   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.2793    0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    0.6818    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -0.3410    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -0.1680    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -0.0912   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -0.2222   -1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.1458   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    0.2170   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200    0.4395   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5836    0.5010   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.5961    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    0.8196    0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.5250    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.6859    2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405    0.3033    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    1.3540   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    2.6248   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.6713   -2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    0.0685   -3.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.2861   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.4907   -2.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -1.2659    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    0.0858    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.9705   -0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6828    2.1853    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1411    0.6889    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9249    2.1483    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    3.1487    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    3.6190   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4367   -0.8640    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834   -4.2130    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -4.8262    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -3.1144    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -1.5788   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.5237    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.3226    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.6011    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    0.1010   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    0.3942   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1736    0.8665   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189    0.6367    3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    0.2560    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.5919   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    2.5672   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    1.5031   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -0.0741   -3.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.0895   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.4291   -3.4490 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
  8  2  1  0
 39 11  1  0
 40  6  1  0
 37 17  1  0
 32 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 25 55  1  0
 27 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₈H₂₄O₁₃

Average Molecular Weight

568.4824

Monoisotopic Molecular Weight

568.121690854

IUPAC Name

{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O

InChI Identifier

InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3

InChI Key

KBGOIDOUXFNKHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037087)
Cytoplasm (HMDB: HMDB0037087)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037087)

Source

Exogenous

Food

Food (HMDB: HMDB0037087)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037087)

Not Available

Nutrient (HMDB: HMDB0037087)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 210 °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	0.47 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.79	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.06 m³·mol⁻¹	ChemAxon
Polarizability	54.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.245	31661259
DarkChem	[M-H]-	220.398	31661259
DeepCCS	[M+H]+	225.295	30932474
DeepCCS	[M-H]-	223.111	30932474
DeepCCS	[M-2H]-	256.352	30932474
DeepCCS	[M+Na]+	231.208	30932474
AllCCS	[M+H]+	226.4	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	227.7	32859911
AllCCS	[M+Na]+	228.0	32859911
AllCCS	[M-H]-	219.7	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	222.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysophanol 8-(6-galloylglucoside)	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O	5955.8	Standard polar	33892256
Chrysophanol 8-(6-galloylglucoside)	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O	4590.4	Standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside)	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O	5260.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chrysophanol 8-(6-galloylglucoside),1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5159.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5073.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5092.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5101.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5085.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	5114.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4891.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4839.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4848.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4844.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4847.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4910.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4950.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4917.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4889.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4959.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4931.1	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4980.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4864.4	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4827.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4835.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4808.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4714.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4882.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4847.5	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4698.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4718.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4702.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4719.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4698.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4679.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4697.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4710.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4687.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4756.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #21	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4716.1	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #22	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4715.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #23	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4767.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #24	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4720.4	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #25	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4882.4	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4744.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4702.4	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4756.5	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4738.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4721.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4738.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4836.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	4599.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4650.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4636.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4670.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4639.5	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4809.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4608.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4591.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4615.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4611.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4644.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4605.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4612.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #21	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4601.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #22	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4645.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #23	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4605.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #24	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4693.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #25	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4678.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4602.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4616.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	4603.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4593.4	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4613.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C1	4632.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C1	4680.1	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5358.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5265.1	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5272.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5349.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5337.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),1TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5368.4	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5324.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5299.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5300.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5291.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5297.2	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5365.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5411.6	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5378.9	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5328.3	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5384.1	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5373.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C1	5409.0	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5308.8	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O)C4O)C=CC=C3C(=O)C2=C1	5270.4	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C1	5290.7	Semi standard non polar	33892256
Chrysophanol 8-(6-galloylglucoside),2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C1	5274.0	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 8-(6-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3947030000-c317b3fcd39045c80c44	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-5964407000-a7ad53e7c103876cd048	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS ("Chrysophanol 8-(6-galloylglucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysophanol 8-(6-galloylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	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 8-(6-galloylglucoside) 10V, Positive-QTOF	splash10-0pb9-0493060000-e56bebffce721bd63a6b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 20V, Positive-QTOF	splash10-0a4i-0391000000-e7991438dd92efb34e3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0a4i-1980000000-e2222c42f3254a2fb00d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 10V, Negative-QTOF	splash10-0gb9-0961050000-0ab43818ba9d2b29ad91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 20V, Negative-QTOF	splash10-0uxr-0981000000-b42ce3f0d4654df112aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 40V, Negative-QTOF	splash10-0udi-1890000000-a35ae17fefe2b2859d77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 10V, Positive-QTOF	splash10-0a4i-0090000000-9cdcbefe9590a3d62992	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 20V, Positive-QTOF	splash10-0a4i-0291010000-f56c2d7798b4d4eca0c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0zg0-0980110000-f81b7f5a5de7bf49efa9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 10V, Negative-QTOF	splash10-0uxr-0090060000-0f62a274efb8f55fc7f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 20V, Negative-QTOF	splash10-0uy1-0494030000-49180cc04ef689b410f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 8-(6-galloylglucoside) 40V, Negative-QTOF	splash10-0udi-1980110000-693d65dfb5fd7770928a	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

Not Available

FooDB ID

FDB016075

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

78384671

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 8-(6-galloylglucoside) (HMDB0037087)

MOL for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

3D MOL for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

3D SDF for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

3D-SDF for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

PDB for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

3D PDB for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

SMILES for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

INCHI for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

Structure for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

3D Structure for HMDB0037087 (Chrysophanol 8-(6-galloylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra