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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:02 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040511

Secondary Accession Numbers

HMDB40511

Metabolite Identification

Common Name

Physcionin

Description

Physcionin 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. Physcionin has been detected, but not quantified in, green vegetables. This could make physcionin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Physcionin.

Structure

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


  Mrv0541 05061311542D          

 32 35  0  0  0  0            999 V2000
    5.7158    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  2  1  0  0  0  0
 30  9  1  0  0  0  0
 31 13  1  0  0  0  0
 31 22  1  0  0  0  0
 32 14  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0040511
     RDKit          3D
Physcionin
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.1717    5.4597    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    4.4744    0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.1421    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.1813    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.8643    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0895   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.0018   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -0.8383    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -1.0366    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    0.0871    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    1.2786    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -1.4219   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -0.3611   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.6665   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -2.7418   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -0.4043   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.6391   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.5104    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    1.4310    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    2.7534    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.0167    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    1.8212    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.3931    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -0.7833    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -2.0802   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -2.4909   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -2.9929   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -2.6835   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -3.6685   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.3489   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.8917   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.7039   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    6.4602    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    5.4033    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    5.3847    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    2.5337    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    1.0300    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239   -1.9245    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144   -0.2197    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    0.1821    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.7244    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -2.3054   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.6468   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -1.7749   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -2.7311   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.5847   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.4266   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    3.4559    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -0.0396    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.3636    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297   -1.8896   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -3.5370   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -4.0309   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6177   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 20  3  1  0
 30 23  1  0
 16  7  1  0
 31 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
M  END


  Mrv0541 05061311542D          

 32 35  0  0  0  0            999 V2000
    5.7158    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  2  1  0  0  0  0
 30  9  1  0  0  0  0
 31 13  1  0  0  0  0
 31 22  1  0  0  0  0
 32 14  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040511

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)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>
POMKXWCJRHNLRP-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.842647512637996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.0492574616666657

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200880945248779

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496000324997139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462808114

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
108.76159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040511
     RDKit          3D
Physcionin
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.1717    5.4597    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    4.4744    0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.1421    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.1813    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.8643    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0895   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.0018   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -0.8383    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -1.0366    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    0.0871    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    1.2786    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -1.4219   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -0.3611   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.6665   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -2.7418   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -0.4043   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.6391   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.5104    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    1.4310    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    2.7534    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.0167    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    1.8212    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.3931    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -0.7833    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -2.0802   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -2.4909   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -2.9929   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -2.6835   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -3.6685   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.3489   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.8917   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.7039   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    6.4602    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    5.4033    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    5.3847    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    2.5337    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    1.0300    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239   -1.9245    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144   -0.2197    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    0.1821    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.7244    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -2.3054   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.6468   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -1.7749   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -2.7311   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.5847   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.4266   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    3.4559    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -0.0396    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.3636    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297   -1.8896   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -3.5370   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -4.0309   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6177   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 20  3  1  0
 30 23  1  0
 16  7  1  0
 31 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   30                                                            
CONECT    3    8   10                                                       
CONECT    4    8   12                                                       
CONECT    5    9   11                                                       
CONECT    6    9   13                                                       
CONECT    7   14   23                                                       
CONECT    8    1    3    4                                                  
CONECT    9    5    6   30                                                  
CONECT   10    3   15   17                                                  
CONECT   11    5   16   17                                                  
CONECT   12    4   15   24                                                  
CONECT   13    6   16   31                                                  
CONECT   14    7   18   32                                                  
CONECT   15   10   12   19                                                  
CONECT   16   11   13   19                                                  
CONECT   17   10   11   25                                                  
CONECT   18   14   20   26                                                  
CONECT   19   15   16   27                                                  
CONECT   20   18   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   31   32                                                  
CONECT   23    7                                                            
CONECT   24   12                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    2    9                                                       
CONECT   31   13   22                                                       
CONECT   32   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0040511
HETATM    1  C1  UNL     1       1.172   5.460   1.144  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.197   4.474   0.914  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.520   3.142   0.663  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.444   2.181   0.438  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.141   0.864   0.189  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.074  -0.089  -0.034  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.464   0.002  -0.067  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.971  -0.838   0.909  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.314  -1.037   0.885  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.147   0.087   1.422  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.998   1.279   0.764  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.874  -1.422  -0.466  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.640  -0.361  -0.988  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.746  -1.666  -1.441  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.973  -2.742  -1.056  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.909  -0.404  -1.461  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.666   0.639  -2.035  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.192   0.510   0.168  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.192   1.431   0.387  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.838   2.753   0.635  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.584   1.017   0.356  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.513   1.821   0.549  1.00  0.00           O  
HETATM   23  C15 UNL     1       3.937  -0.393   0.091  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.256  -0.783   0.063  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.626  -2.080  -0.179  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.071  -2.491  -0.207  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.634  -2.993  -0.396  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.263  -2.683  -0.385  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.347  -3.668  -0.613  1.00  0.00           O  
HETATM   30  C21 UNL     1       2.957  -1.349  -0.133  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.590  -0.892  -0.094  1.00  0.00           C  
HETATM   32  O10 UNL     1       0.653  -1.704  -0.288  1.00  0.00           O  
HETATM   33  H1  UNL     1       0.706   6.460   1.063  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.011   5.403   0.405  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.645   5.385   2.144  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.464   2.534   0.470  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.765   1.030   0.125  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.524  -1.924   1.554  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.214  -0.220   1.336  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.969   0.182   2.533  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.857   1.724   0.550  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.514  -2.305  -0.440  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.966  -0.647  -1.883  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.178  -1.775  -2.455  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.135  -2.731  -1.584  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.061  -0.585  -2.143  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.083   1.427  -2.029  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.638   3.456   0.803  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.016  -0.040   0.238  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.473  -2.364   0.803  1.00  0.00           H  
HETATM   51  H19 UNL     1       7.630  -1.890  -0.975  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.146  -3.537  -0.531  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.895  -4.031  -0.591  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.389  -3.618  -0.639  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   36
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   37
CONECT    8    9
CONECT    9   10   12   38
CONECT   10   11   39   40
CONECT   11   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46
CONECT   17   47
CONECT   18   19   31
CONECT   19   20   20   21
CONECT   20   48
CONECT   21   22   22   23
CONECT   23   24   24   30
CONECT   24   25   49
CONECT   25   26   27   27
CONECT   26   50   51   52
CONECT   27   28   53
CONECT   28   29   30   30
CONECT   29   54
CONECT   30   31
CONECT   31   32   32
END

HMDB0040511
     RDKit          3D
Physcionin
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.1717    5.4597    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    4.4744    0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.1421    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.1813    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.8643    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0895   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.0018   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -0.8383    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -1.0366    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    0.0871    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    1.2786    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -1.4219   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -0.3611   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.6665   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -2.7418   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -0.4043   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.6391   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.5104    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    1.4310    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    2.7534    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.0167    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    1.8212    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.3931    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -0.7833    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -2.0802   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -2.4909   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -2.9929   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -2.6835   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -3.6685   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.3489   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.8917   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.7039   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    6.4602    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    5.4033    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    5.3847    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    2.5337    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    1.0300    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239   -1.9245    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144   -0.2197    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    0.1821    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.7244    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -2.3054   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.6468   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -1.7749   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -2.7311   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.5847   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.4266   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    3.4559    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -0.0396    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.3636    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297   -1.8896   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -3.5370   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -4.0309   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6177   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 20  3  1  0
 30 23  1  0
 16  7  1  0
 31 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 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-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

Traditional Name

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

CAS Registry Number

23451-01-6

SMILES

COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)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

POMKXWCJRHNLRP-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040511)
Cytoplasm (HMDB: HMDB0040511)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040511)

Source

Exogenous

Food

Food (HMDB: HMDB0040511)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0040511)

Not Available

Nutrient (HMDB: HMDB0040511)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	246 - 248 °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	1.46 g/L	ALOGPS
logP	0.66	ALOGPS
logP	1.05	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.5	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	43.84 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
DarkChem	[M+H]+	203.57	31661259
DarkChem	[M-H]-	202.117	31661259
DeepCCS	[M+H]+	208.793	30932474
DeepCCS	[M-H]-	206.398	30932474
DeepCCS	[M-2H]-	239.281	30932474
DeepCCS	[M+Na]+	214.706	30932474
AllCCS	[M+H]+	203.2	32859911
AllCCS	[M+H-H2O]+	200.9	32859911
AllCCS	[M+NH4]+	205.4	32859911
AllCCS	[M+Na]+	206.0	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physcionin	COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4786.6	Standard polar	33892256
Physcionin	COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3656.1	Standard non polar	33892256
Physcionin	COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4144.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physcionin,1TMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3846.8	Semi standard non polar	33892256
Physcionin,1TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3785.6	Semi standard non polar	33892256
Physcionin,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3758.2	Semi standard non polar	33892256
Physcionin,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3755.7	Semi standard non polar	33892256
Physcionin,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3744.3	Semi standard non polar	33892256
Physcionin,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3696.3	Semi standard non polar	33892256
Physcionin,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3646.9	Semi standard non polar	33892256
Physcionin,2TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3697.4	Semi standard non polar	33892256
Physcionin,2TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3681.9	Semi standard non polar	33892256
Physcionin,2TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3677.7	Semi standard non polar	33892256
Physcionin,2TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3659.2	Semi standard non polar	33892256
Physcionin,2TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3664.7	Semi standard non polar	33892256
Physcionin,2TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3653.5	Semi standard non polar	33892256
Physcionin,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3629.7	Semi standard non polar	33892256
Physcionin,2TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3634.1	Semi standard non polar	33892256
Physcionin,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3614.5	Semi standard non polar	33892256
Physcionin,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3589.7	Semi standard non polar	33892256
Physcionin,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3607.6	Semi standard non polar	33892256
Physcionin,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3617.7	Semi standard non polar	33892256
Physcionin,3TMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3599.7	Semi standard non polar	33892256
Physcionin,3TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3612.2	Semi standard non polar	33892256
Physcionin,3TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3607.7	Semi standard non polar	33892256
Physcionin,3TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3586.2	Semi standard non polar	33892256
Physcionin,3TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3634.5	Semi standard non polar	33892256
Physcionin,3TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3593.3	Semi standard non polar	33892256
Physcionin,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3560.0	Semi standard non polar	33892256
Physcionin,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3598.5	Semi standard non polar	33892256
Physcionin,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3568.0	Semi standard non polar	33892256
Physcionin,4TMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3568.9	Semi standard non polar	33892256
Physcionin,4TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3590.6	Semi standard non polar	33892256
Physcionin,5TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C1	3582.7	Semi standard non polar	33892256
Physcionin,1TBDMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4052.0	Semi standard non polar	33892256
Physcionin,1TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3990.0	Semi standard non polar	33892256
Physcionin,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4017.9	Semi standard non polar	33892256
Physcionin,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4009.6	Semi standard non polar	33892256
Physcionin,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	3994.9	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4148.1	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4156.1	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4196.7	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4176.6	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4173.0	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4126.9	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4132.4	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4117.9	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4141.6	Semi standard non polar	33892256
Physcionin,2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4150.9	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4278.2	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4264.5	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4287.9	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4276.7	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4281.6	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4296.0	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C1	4303.7	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4275.3	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4310.0	Semi standard non polar	33892256
Physcionin,3TBDMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1	4274.5	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 - Physcionin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-9315500000-63eaa7dc01271f407d70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcionin GC-MS (3 TMS) - 70eV, Positive	splash10-0002-3332139000-d1900679a43e404c3900	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcionin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physcionin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Physcionin 10V, Positive-QTOF	splash10-002s-0180900000-c80027b99ffd2ffae7dd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 20V, Positive-QTOF	splash10-000i-0190100000-bd60c7ad31e2ac47109f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 40V, Positive-QTOF	splash10-0f79-2190000000-eb7e064b0a5b6d866c91	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 10V, Negative-QTOF	splash10-000t-0150900000-0ba43407aa5cb7d4cd3e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 20V, Negative-QTOF	splash10-001i-1090200000-eaa044187e331e3d4d82	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 40V, Negative-QTOF	splash10-0f8c-2090000000-118d5e89ef0f45838db5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 10V, Positive-QTOF	splash10-000i-0090100000-b255e1ee77a8d195d481	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 20V, Positive-QTOF	splash10-000i-0090000000-0785289c3d4db7d24153	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 40V, Positive-QTOF	splash10-001a-4092000000-fef3750aab23c4a43e23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 10V, Negative-QTOF	splash10-0002-0010900000-f52261f7b86d5d51af51	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 20V, Negative-QTOF	splash10-001j-1192600000-80672dc6e002383ce1a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physcionin 40V, Negative-QTOF	splash10-0kal-2190000000-93ca78bd2e5e95294491	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

FDB020277

KNApSAcK ID

C00057276

Chemspider ID

3681911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484071

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 Physcionin (HMDB0040511)

MOL for HMDB0040511 (Physcionin)

3D MOL for HMDB0040511 (Physcionin)

3D SDF for HMDB0040511 (Physcionin)

3D-SDF for HMDB0040511 (Physcionin)

PDB for HMDB0040511 (Physcionin)

3D PDB for HMDB0040511 (Physcionin)

SMILES for HMDB0040511 (Physcionin)

INCHI for HMDB0040511 (Physcionin)

Structure for HMDB0040511 (Physcionin)

3D Structure for HMDB0040511 (Physcionin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra