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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:42:58 UTC

Update Date

2021-09-24 04:42:58 UTC

HMDB ID

HMDB0303798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emodin 8-glucoside

Description

Emodin 8-glucoside is a member of the class of compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Emodin 8-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Emodin 8-glucoside can be found in garden rhubarb, which makes emodin 8-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221532D          

 31 34  0  0  0  0            999 V2000
   -2.8552   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0303798
     RDKit          3D
Emodin 8-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.2580   -1.4915   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -1.1707   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -2.1856    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.9336    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.9769    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.6398   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3968   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.0999   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    1.7583   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    2.7001   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    2.0811   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    3.3968   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    3.6636   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    4.9750   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885    2.6429   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.3414   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.2887   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.2916    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.6230   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.6299   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -2.0395   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -2.8329   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -0.0375    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.3180   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.2409    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -1.3901    2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -0.2741    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.4988    2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.0504   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.3154   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.2552    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -0.5523   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -2.0451   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -2.1297    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -3.1953    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -3.8993    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.9429   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    4.1670   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    5.7130   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    2.8749   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.2804   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.0284   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -2.4340   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619   -2.0422   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -3.7664   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -0.5247    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    1.5298   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    0.6142    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.5964    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.3220    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.0531    3.1891 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  1  0
 13 15  2  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
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
  8  2  1  0
 29 11  1  0
 30  6  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END


  Mrv0541 02241221532D          

 31 34  0  0  0  0            999 V2000
   -2.8552   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

> <INCHI_KEY>
HSWIRQIYASIOBE-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9077005083107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.9033634056666668

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546558085044591

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.278785948466688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346280806

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
104.27929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303798
     RDKit          3D
Emodin 8-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.2580   -1.4915   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -1.1707   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -2.1856    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.9336    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.9769    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.6398   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3968   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.0999   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    1.7583   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    2.7001   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    2.0811   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    3.3968   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    3.6636   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    4.9750   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885    2.6429   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.3414   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.2887   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.2916    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.6230   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.6299   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -2.0395   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -2.8329   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -0.0375    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.3180   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.2409    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -1.3901    2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -0.2741    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.4988    2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.0504   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.3154   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.2552    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -0.5523   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -2.0451   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -2.1297    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -3.1953    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -3.8993    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.9429   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    4.1670   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    5.7130   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    2.8749   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.2804   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.0284   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -2.4340   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619   -2.0422   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -3.7664   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -0.5247    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    1.5298   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    0.6142    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.5964    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.3220    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.0531    3.1891 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  1  0
 13 15  2  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
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
  8  2  1  0
 29 11  1  0
 30  6  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.330  -1.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.330  -3.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.998  -3.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -3.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.668  -1.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.998  -0.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.336  -3.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.007  -3.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.007  -1.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.336  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.326  -3.853   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.655  -3.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.655  -1.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.326  -0.775   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.336   0.765   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.336  -5.393   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.664  -3.853   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.998   0.765   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.326   0.765   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.990  -3.853   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.660   1.535   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.990   0.755   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.330   1.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.330   3.075   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.990   3.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.660   3.075   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.664   0.765   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.664  -0.775   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.664   3.845   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.990   5.393   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.326   3.845   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   18                                                  
CONECT    7    4    8   16                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    5    9   15                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13   19                                                  
CONECT   15   10                                                            
CONECT   16    7                                                            
CONECT   17    2                                                            
CONECT   18    6                                                            
CONECT   19   14   21                                                       
CONECT   20   12                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   21   25   31                                                  
CONECT   27   23   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303798
HETATM    1  C1  UNL     1       7.258  -1.491  -0.111  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.821  -1.171  -0.103  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.893  -2.186   0.101  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.542  -1.934   0.117  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.662  -2.977   0.324  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.109  -0.640  -0.076  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.014   0.397  -0.283  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.380   0.100  -0.292  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.533   1.758  -0.484  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.336   2.700  -0.672  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.104   2.081  -0.477  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.670   3.397  -0.673  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.316   3.664  -0.660  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.133   4.975  -0.855  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.588   2.643  -0.455  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.166   1.341  -0.261  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.008   0.289  -0.054  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.398   0.292   0.004  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.873  -0.623  -0.926  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.251  -0.630  -1.031  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.759  -2.040  -1.289  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.359  -2.833  -0.210  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.957  -0.037   0.146  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.210   1.318  -0.070  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.276  -0.241   1.450  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.734  -1.390   2.121  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.784  -0.274   1.380  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.188   0.499   2.380  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.205   1.050  -0.271  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.685  -0.315  -0.069  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.855  -1.255   0.119  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.835  -0.552  -0.058  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.578  -2.045  -1.014  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.450  -2.130   0.791  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.256  -3.195   0.251  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.994  -3.899   0.460  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.037   0.943  -0.457  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.409   4.167  -0.830  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.519   5.713  -1.002  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.644   2.875  -0.449  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.871   1.280  -0.137  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.520  -0.028  -1.925  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.402  -2.434  -2.258  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.862  -2.042  -1.305  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.318  -3.766  -0.520  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.968  -0.525   0.205  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.115   1.530  -1.034  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.553   0.614   2.134  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.034  -1.596   2.790  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.455  -1.322   1.419  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.037  -0.053   3.189  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    8
CONECT    3    4   35
CONECT    4    5    6    6
CONECT    5   36
CONECT    6    7   30
CONECT    7    8    8    9
CONECT    8   37
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   38
CONECT   13   14   15   15
CONECT   14   39
CONECT   15   16   40
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   41
CONECT   19   20
CONECT   20   21   23   42
CONECT   21   22   43   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   27   48
CONECT   26   49
CONECT   27   28   50
CONECT   28   51
CONECT   29   30
CONECT   30   31   31
END

HMDB0303798
     RDKit          3D
Emodin 8-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.2580   -1.4915   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -1.1707   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -2.1856    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.9336    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.9769    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.6398   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3968   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.0999   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    1.7583   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    2.7001   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    2.0811   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    3.3968   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    3.6636   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    4.9750   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885    2.6429   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.3414   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.2887   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.2916    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.6230   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.6299   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -2.0395   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -2.8329   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -0.0375    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.3180   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.2409    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -1.3901    2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -0.2741    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.4988    2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.0504   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.3154   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.2552    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -0.5523   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -2.0451   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -2.1297    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -3.1953    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -3.8993    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.9429   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    4.1670   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    5.7130   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    2.8749   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.2804   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.0284   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -2.4340   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619   -2.0422   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -3.7664   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -0.5247    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    1.5298   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    0.6142    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.5964    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.3220    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.0531    3.1891 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  1  0
 13 15  2  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
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
  8  2  1  0
 29 11  1  0
 30  6  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anthraglycoside b	MeSH

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1

InChI Identifier

InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

InChI Key

HSWIRQIYASIOBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Garden rhubarb (FooDB: FOOD00154)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.71	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.28 m³·mol⁻¹	ChemAxon
Polarizability	41.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	199.278	32859911
AllCCS	[M+H-H2O]+	196.876	32859911
AllCCS	[M+Na]+	202.117	32859911
AllCCS	[M+NH4]+	201.486	32859911
AllCCS	[M-H]-	196.359	32859911
AllCCS	[M+Na-2H]-	196.542	32859911
AllCCS	[M+HCOO]-	196.894	32859911
DeepCCS	[M+H]+	202.28	30932474
DeepCCS	[M-H]-	199.922	30932474
DeepCCS	[M-2H]-	233.13	30932474
DeepCCS	[M+Na]+	208.373	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 10V, Positive-QTOF	splash10-00yi-0090700000-7ed14c9c671bd38ce0b3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 20V, Positive-QTOF	splash10-0fki-0390000000-29b567fa72eaab8ee8ed	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 40V, Positive-QTOF	splash10-0ukc-1290000000-2c46496b650f90b9ddf3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 10V, Negative-QTOF	splash10-00lr-0140900000-85366568926d7856a5c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 20V, Negative-QTOF	splash10-014i-1090200000-d855c25ce124a09f87a2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 40V, Negative-QTOF	splash10-014i-2090000000-b59757f233abff03d8d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 10V, Positive-QTOF	splash10-00di-0090300000-8e0dd0523429e80f6dfd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 20V, Positive-QTOF	splash10-00di-0090000000-42ac2ea41ae63de3bb76	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 40V, Positive-QTOF	splash10-00di-4090000000-bcbc2280f15f03863892	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 10V, Negative-QTOF	splash10-001i-0030900000-373b7a8da402afd0c020	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 20V, Negative-QTOF	splash10-014i-0091200000-529f72ce08deb9d0c8b8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emodin 8-glucoside 40V, Negative-QTOF	splash10-014i-1090000000-f4e8feb387da14146ee2	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB021706

KNApSAcK ID

Not Available

Chemspider ID

282152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

318730

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

Not Available

Showing metabocard for Emodin 8-glucoside (HMDB0303798)

MOL for HMDB0303798 (Emodin 8-glucoside)

3D MOL for HMDB0303798 (Emodin 8-glucoside)

3D SDF for HMDB0303798 (Emodin 8-glucoside)

3D-SDF for HMDB0303798 (Emodin 8-glucoside)

PDB for HMDB0303798 (Emodin 8-glucoside)

3D PDB for HMDB0303798 (Emodin 8-glucoside)

SMILES for HMDB0303798 (Emodin 8-glucoside)

INCHI for HMDB0303798 (Emodin 8-glucoside)

Structure for HMDB0303798 (Emodin 8-glucoside)

3D Structure for HMDB0303798 (Emodin 8-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra