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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:36:26 UTC

Update Date

2021-09-26 23:10:53 UTC

HMDB ID

HMDB0255765

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Description

7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161508532D          

 31 34  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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   -0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0255765
     RDKit          3D
7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy...
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7114    0.8317    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.2913    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.1717   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    0.6486   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    0.4092   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.8440   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.5468   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    1.9993   -2.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    1.8151   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    1.3679   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.4330   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.8714   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.7580    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -1.2334    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.8168    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.0470    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.1131   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.4313   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.0234   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    1.7342   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.6832   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684    0.4158   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -1.8333   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -3.0046   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587   -1.6814    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.8475    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.1187    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.5851    3.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.5240    4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.0643    3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.1688    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.1521    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    0.6362   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    1.8194   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    2.3804   -3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.5648   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.5637   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.0083    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -0.8558   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    1.5544   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1227   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.4463   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -0.9655   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    0.2046   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.7995   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -2.9445   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -2.6771    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -1.3964    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -2.0290    3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.4440    5.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.3968    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 10  4  1  0
 31 13  1  0
 25 16  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

  Mrv1533004161508532D          

 31 34  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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   -0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255765

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-14-16(26)17(27)18(28)21(30-14)31-20-13(24)6-5-11-15(25)12(8-29-19(11)20)9-1-3-10(23)4-2-9/h1-6,8,14,16-18,21-24,26-28H,7H2

> <INCHI_KEY>
RIQBSCOBOICSFR-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.724875075525354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.15880429633333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.966301707941422

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.896547037124266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662200004

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
103.82730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255765
     RDKit          3D
7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy...
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7114    0.8317    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.2913    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.1717   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    0.6486   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    0.4092   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.8440   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.5468   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    1.9993   -2.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    1.8151   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    1.3679   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.4330   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.8714   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.7580    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -1.2334    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.8168    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.0470    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.1131   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.4313   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.0234   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    1.7342   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.6832   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684    0.4158   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -1.8333   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -3.0046   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587   -1.6814    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.8475    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.1187    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.5851    3.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.5240    4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.0643    3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.1688    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.1521    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    0.6362   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    1.8194   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    2.3804   -3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.5648   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.5637   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.0083    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -0.8558   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    1.5544   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1227   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.4463   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -0.9655   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    0.2046   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.7995   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -2.9445   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -2.6771    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -1.3964    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -2.0290    3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.4440    5.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.3968    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 10  4  1  0
 31 13  1  0
 25 16  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    7   12                                                  
CONECT   19   15   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    3   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0255765
HETATM    1  O1  UNL     1       3.711   0.832   2.003  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.802   0.291   1.343  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.960   0.172  -0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.141   0.649  -0.736  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.419   0.409  -0.266  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.556   0.844  -0.909  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.421   1.547  -2.069  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.547   1.999  -2.741  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.165   1.815  -2.585  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.042   1.368  -1.921  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.926  -0.433  -0.713  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.847  -0.871  -0.086  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.697  -0.758   1.214  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.461  -1.233   1.854  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.415  -1.817   1.041  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.452  -1.047   0.427  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.186  -1.113  -0.937  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.092  -0.431  -1.731  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.747   1.023  -1.857  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.712   1.734  -0.690  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.529  -0.683  -1.403  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.168   0.416  -0.835  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.694  -1.833  -0.415  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.526  -3.005  -1.109  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.759  -1.681   0.760  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.380  -0.847   1.720  1.00  0.00           O  
HETATM   27  C18 UNL     1      -0.623  -1.119   3.206  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.756  -1.585   3.838  1.00  0.00           O  
HETATM   29  C19 UNL     1       0.357  -0.524   4.002  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.485  -0.064   3.355  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.672  -0.169   1.994  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.538  -0.152   0.661  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.559   0.636  -0.507  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.469   1.819  -2.390  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.053   2.380  -3.518  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.053   1.565  -2.304  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.974  -0.564  -1.786  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.324  -0.008   0.795  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.921  -0.856  -2.770  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.424   1.554  -2.557  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.726   1.123  -2.331  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.406   2.446  -0.627  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.125  -0.965  -2.296  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.655   0.205  -0.010  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.730  -1.800  -0.021  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.896  -2.945  -1.871  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.662  -2.677   1.239  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.995  -1.396   2.230  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.490  -2.029   3.314  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.207  -0.444   5.072  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.252   0.397   3.948  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   10   35
CONECT   10   36
CONECT   11   12   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   38
CONECT   17   18
CONECT   18   19   21   39
CONECT   19   20   40   41
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47
CONECT   26   48
CONECT   27   28   29   29
CONECT   28   49
CONECT   29   30   50
CONECT   30   31   31   51
END

HMDB0255765
     RDKit          3D
7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy...
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7114    0.8317    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.2913    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.1717   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    0.6486   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    0.4092   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.8440   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.5468   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    1.9993   -2.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    1.8151   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    1.3679   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.4330   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.8714   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.7580    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -1.2334    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.8168    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.0470    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.1131   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.4313   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.0234   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    1.7342   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.6832   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684    0.4158   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -1.8333   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -3.0046   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587   -1.6814    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.8475    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.1187    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.5851    3.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.5240    4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.0643    3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.1688    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.1521    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    0.6362   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    1.8194   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    2.3804   -3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.5648   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.5637   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.0083    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -0.8558   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    1.5544   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1227   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.4463   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -0.9655   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    0.2046   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.7995   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -2.9445   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -2.6771    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -1.3964    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -2.0290    3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.4440    5.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.3968    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 10  4  1  0
 31 13  1  0
 25 16  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.381

Monoisotopic Molecular Weight

432.105646844

IUPAC Name

7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

7-hydroxy-3-(4-hydroxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c22-7-14-16(26)17(27)18(28)21(30-14)31-20-13(24)6-5-11-15(25)12(8-29-19(11)20)9-1-3-10(23)4-2-9/h1-6,8,14,16-18,21-24,26-28H,7H2

InChI Key

RIQBSCOBOICSFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-8-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.61	ALOGPS
logP	0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.83 m³·mol⁻¹	ChemAxon
Polarizability	41.72 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
DeepCCS	[M+H]+	194.669	30932474
DeepCCS	[M-H]-	192.284	30932474
DeepCCS	[M-2H]-	225.83	30932474
DeepCCS	[M+Na]+	200.953	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one	OCC1OC(OC2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	4884.9	Standard polar	33892256
7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one	OCC1OC(OC2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	4056.9	Standard non polar	33892256
7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one	OCC1OC(OC2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	4294.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h90-7823900000-dca112068cc5298ab051	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4829358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6166169

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one (HMDB0255765)

MOL for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

3D MOL for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

3D SDF for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

3D-SDF for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

PDB for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

3D PDB for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

SMILES for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

INCHI for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

Structure for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

3D Structure for HMDB0255765 (7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra