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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:43:24 UTC

Update Date

2021-09-24 04:43:24 UTC

HMDB ID

HMDB0303799

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Physcion 8-glucoside

Description

Physcion 8-glucoside is a member of the class of compounds known as anthraquinones. Anthraquinones are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Physcion 8-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Physcion 8-glucoside can be found in garden rhubarb, which makes physcion 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 02241221572D          

 32 35  0  0  0  0            999 V2000
    0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -0.8249    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
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0303799
     RDKit          3D
Physcion 8-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.0904   -1.0174   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.5451   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -1.2780   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -1.8819   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -1.6367   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.2223   -2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -0.7929   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.1805    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -0.4452    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.7041    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    1.2687    2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.9769    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.8292    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    2.0897    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    2.9950    3.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    1.4647    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6158    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.0196   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.0644   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.2016   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -1.0693    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.8081    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -1.8354    2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    0.0215   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.3809   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.3020   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.6654   -2.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    0.4713   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.3655   -2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.3578    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.5323   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.0711   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -1.6972   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -0.7245    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -0.0918   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -2.5445   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.8520   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0299    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2938    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    3.0291    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    4.0487    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    2.7403    4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.6687    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.7168    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655   -2.0662   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.1539    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.7298    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -1.7706    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.9741   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012    0.3565   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.2739   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.6168   -3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.5149   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.0810   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  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  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
  9  3  1  0
 30 12  1  0
 31  7  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END

  Mrv0541 02241221572D          

 32 35  0  0  0  0            999 V2000
    0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -0.8249    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
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303799

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(CO)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3

> <INCHI_KEY>
WLXGUTUUWXVZNM-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.89811612587859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0492574616666657

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200612169874308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.309045907124894

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462484293

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
108.76159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303799
     RDKit          3D
Physcion 8-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.0904   -1.0174   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.5451   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -1.2780   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -1.8819   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -1.6367   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.2223   -2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -0.7929   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.1805    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -0.4452    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.7041    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    1.2687    2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.9769    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.8292    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    2.0897    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    2.9950    3.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    1.4647    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6158    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.0196   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.0644   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.2016   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -1.0693    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.8081    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -1.8354    2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    0.0215   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.3809   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.3020   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.6654   -2.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    0.4713   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.3655   -2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.3578    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.5323   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.0711   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -1.6972   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -0.7245    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -0.0918   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -2.5445   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.8520   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0299    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2938    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    3.0291    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    4.0487    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    2.7403    4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.6687    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.7168    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655   -2.0662   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.1539    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.7298    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -1.7706    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.9741   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012    0.3565   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.2739   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.6168   -3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.5149   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.0810   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  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  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
  9  3  1  0
 30 12  1  0
 31  7  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  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  O   UNK     0       1.335   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.335  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.336  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.336  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.335  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.335  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.666  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.332  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -1.540   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      -1.332  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.332   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.666   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.666   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.332   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.333   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.333   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   17                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16    2   15   17                                                  
CONECT   17   10   16   18                                                  
CONECT   18   13   17                                                       
CONECT   19   15   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   24   27   29                                                  
CONECT   29   21   28   30                                                  
CONECT   30   29                                                            
CONECT   31    6   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303799
HETATM    1  C1  UNL     1       8.090  -1.017  -0.345  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.062  -1.545  -1.125  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.714  -1.278  -0.959  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.819  -1.882  -1.817  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.447  -1.637  -1.681  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.512  -2.222  -2.521  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.988  -0.793  -0.692  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.870  -0.181   0.174  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.207  -0.445   0.010  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.341   0.704   1.205  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.137   1.269   2.002  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.908   0.977   1.368  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.442   1.829   2.366  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.097   2.090   2.524  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.424   2.995   3.582  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.767   1.465   1.644  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.320   0.616   0.647  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.157  -0.020  -0.242  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.548   0.064  -0.309  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.148  -1.202  -0.118  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.498  -1.069   0.095  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.848  -0.808   1.542  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.424  -1.835   2.376  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.136   0.021  -0.737  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.428  -0.381  -1.112  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.375   0.302  -2.006  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.617  -0.665  -2.992  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.910   0.471  -1.723  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.199  -0.365  -2.587  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.044   0.358   0.495  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.553  -0.532  -0.545  1.00  0.00           C  
HETATM   32  O10 UNL     1       0.723  -1.071  -1.315  1.00  0.00           O  
HETATM   33  H1  UNL     1       8.967  -1.697  -0.326  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.788  -0.725   0.678  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.458  -0.092  -0.878  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.157  -2.544  -2.596  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.751  -2.852  -3.272  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.893   0.030   0.683  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.144   2.294   3.028  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.513   3.029   3.517  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.064   4.049   3.391  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.039   2.740   4.587  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.824   1.669   1.767  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.006   0.717   0.443  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.965  -2.066  -0.155  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.418   0.154   1.884  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.959  -0.730   1.604  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.989  -1.771   3.210  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.198   0.974  -0.161  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.801   0.356  -1.652  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.753   1.274  -2.407  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.857  -0.617  -3.620  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.574   1.515  -1.848  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.350   0.081  -2.836  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   36
CONECT    5    6    7    7
CONECT    6   37
CONECT    7    8   31
CONECT    8    9    9   10
CONECT    9   38
CONECT   10   11   11   12
CONECT   12   13   13   30
CONECT   13   14   39
CONECT   14   15   16   16
CONECT   15   40   41   42
CONECT   16   17   43
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   44
CONECT   20   21
CONECT   21   22   24   45
CONECT   22   23   46   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   28   51
CONECT   27   52
CONECT   28   29   53
CONECT   29   54
CONECT   30   31
CONECT   31   32   32
END

HMDB0303799
     RDKit          3D
Physcion 8-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.0904   -1.0174   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.5451   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -1.2780   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -1.8819   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -1.6367   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.2223   -2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -0.7929   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.1805    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -0.4452    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.7041    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    1.2687    2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.9769    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.8292    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    2.0897    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    2.9950    3.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    1.4647    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6158    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.0196   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.0644   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.2016   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -1.0693    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.8081    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -1.8354    2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    0.0215   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.3809   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.3020   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.6654   -2.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    0.4713   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.3655   -2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.3578    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.5323   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.0711   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -1.6972   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -0.7245    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -0.0918   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -2.5445   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.8520   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0299    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2938    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    3.0291    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    4.0487    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    2.7403    4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.6687    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.7168    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655   -2.0662   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.1539    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.7298    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -1.7706    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.9741   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012    0.3565   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    1.2739   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.6168   -3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.5149   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.0810   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  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  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
  9  3  1  0
 30 12  1  0
 31  7  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.4041

Monoisotopic Molecular Weight

446.121296924

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(CO)C(O)C(O)C1O)C2=O

InChI Identifier

InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3

InChI Key

WLXGUTUUWXVZNM-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

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303799)

Food

Vegetable

Stalk vegetable

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	0.67	ALOGPS
logP	1.05	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.76 m³·mol⁻¹	ChemAxon
Polarizability	43.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	203.429	32859911
AllCCS	[M+H-H2O]+	201.139	32859911
AllCCS	[M+Na]+	206.131	32859911
AllCCS	[M+NH4]+	205.531	32859911
AllCCS	[M-H]-	200.684	32859911
AllCCS	[M+Na-2H]-	201.13	32859911
AllCCS	[M+HCOO]-	201.771	32859911
DeepCCS	[M+H]+	202.868	30932474
DeepCCS	[M-H]-	200.473	30932474
DeepCCS	[M-2H]-	233.404	30932474
DeepCCS	[M+Na]+	208.781	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 - Physcion 8-glucoside 10V, Positive-QTOF	splash10-002s-0090700000-1d010df0abd8901915b4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 20V, Positive-QTOF	splash10-00kr-0590000000-d212aa446524ba3c8de6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 40V, Positive-QTOF	splash10-0670-1490000000-034ab7e11d2d03855954	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 10V, Negative-QTOF	splash10-000t-0140900000-03ad6440fafb74caa93b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 20V, Negative-QTOF	splash10-001i-1190200000-e06a477e9ed251186b3b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 40V, Negative-QTOF	splash10-001i-2190000000-f0420f12a046cf1d2122	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 10V, Positive-QTOF	splash10-000i-0090000000-edc9ea273e98ea6aa00a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 20V, Positive-QTOF	splash10-000i-0090100000-0075feb284a0c9941e7f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 40V, Positive-QTOF	splash10-000b-8491000000-57f289b805ccc06617b0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 10V, Negative-QTOF	splash10-0002-0040900000-892fa58eaff75cca585f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 20V, Negative-QTOF	splash10-001i-1091300000-217dbf7d5ae807c133fe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcion 8-glucoside 40V, Negative-QTOF	splash10-0kai-1190000000-c61bdb9e666ae50b7be9	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

FDB021707

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

13084798

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 Physcion 8-glucoside (HMDB0303799)

MOL for HMDB0303799 (Physcion 8-glucoside)

3D MOL for HMDB0303799 (Physcion 8-glucoside)

3D SDF for HMDB0303799 (Physcion 8-glucoside)

3D-SDF for HMDB0303799 (Physcion 8-glucoside)

PDB for HMDB0303799 (Physcion 8-glucoside)

3D PDB for HMDB0303799 (Physcion 8-glucoside)

SMILES for HMDB0303799 (Physcion 8-glucoside)

INCHI for HMDB0303799 (Physcion 8-glucoside)

Structure for HMDB0303799 (Physcion 8-glucoside)

3D Structure for HMDB0303799 (Physcion 8-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra