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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:59:45 UTC

Update Date

2021-09-26 22:57:44 UTC

HMDB ID

HMDB0247842

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Description

3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-hydroxyphenyl)-7-[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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


  Mrv1652308221900032D          

 30 33  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    1.4289    2.4750    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
   -1.4289   -1.6500    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0247842
     RDKit          3D
3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa...
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.2947    1.5613   -0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.3735   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.4789    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.0369    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -0.8122   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -0.3827   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.8512   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830    1.3170   -0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    1.6535    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    1.1851    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -1.7578    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -2.1268    0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -1.3193    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.7607    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.8844    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.3332    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -0.6707    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.5821    1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.1004    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    1.4028    1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.0952    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -0.2932   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0570    0.6621   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -0.4166   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.8608   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.3134   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.4280   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.4004   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.8577   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.0279    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.7750   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645   -0.9779   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.2005    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    2.6306    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.8112    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -2.4523    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -2.7740    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.3681   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100   -0.5057    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    1.8533    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.5694    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    2.8953    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347   -1.2695    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8787    0.2744   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.8046   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.0619   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3028   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.3074   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.1254   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8838   -0.5536 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
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 26 17  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv1652308221900032D          

 30 33  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    1.4289    2.4750    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
   -1.4289   -1.6500    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247842

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2

> <INCHI_KEY>
KYQZWONCHDNPDP-UHFFFAOYSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.363248900089225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.4623696180000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200366220091057

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962957785279055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
101.84639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daidzin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247842
     RDKit          3D
3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa...
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.2947    1.5613   -0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.3735   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.4789    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.0369    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -0.8122   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -0.3827   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.8512   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830    1.3170   -0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    1.6535    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    1.1851    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -1.7578    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -2.1268    0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -1.3193    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.7607    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.8844    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.3332    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -0.6707    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.5821    1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.1004    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    1.4028    1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.0952    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -0.2932   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0570    0.6621   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -0.4166   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.8608   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.3134   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.4280   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.4004   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.8577   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.0279    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.7750   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645   -0.9779   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.2005    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    2.6306    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.8112    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -2.4523    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -2.7740    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.3681   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100   -0.5057    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    1.8533    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.5694    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    2.8953    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347   -1.2695    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8787    0.2744   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.8046   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.0619   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3028   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.3074   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.1254   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8838   -0.5536 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
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 26 17  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   12   15                                                       
CONECT    8   16   22                                                       
CONECT    9   14   28                                                       
CONECT   10    1    2   14                                                  
CONECT   11    3    4   23                                                  
CONECT   12    5    7   29                                                  
CONECT   13    6   15   17                                                  
CONECT   14    9   10   17                                                  
CONECT   15    7   13   28                                                  
CONECT   16    8   18   30                                                  
CONECT   17   13   14   24                                                  
CONECT   18   16   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   29   30                                                  
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28    9   15                                                       
CONECT   29   12   21                                                       
CONECT   30   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0247842
HETATM    1  O1  UNL     1       3.295   1.561  -0.454  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.106   0.373  -0.077  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.156  -0.479   0.191  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.539  -0.037   0.050  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.499  -0.812  -0.574  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.804  -0.383  -0.702  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.167   0.851  -0.196  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.483   1.317  -0.309  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.241   1.654   0.432  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.948   1.185   0.538  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.824  -1.758   0.597  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.576  -2.127   0.716  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.547  -1.319   0.461  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.256  -1.761   0.602  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.806  -0.884   0.326  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.099  -1.333   0.470  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.297  -0.671   0.261  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.099  -0.582   1.368  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.354  -0.100   1.224  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.315   1.403   1.545  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.455   2.095   0.702  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.061  -0.293  -0.061  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.057   0.662  -0.289  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.169  -0.417  -1.254  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.686   0.861  -1.583  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.019  -1.313  -0.918  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.131  -1.428  -1.982  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.543   0.400  -0.082  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.761   0.858  -0.228  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.774  -0.028   0.051  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.189  -1.775  -0.962  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.565  -0.978  -1.187  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.753   2.201   0.050  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.536   2.631   0.830  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.217   1.811   1.030  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.641  -2.452   0.816  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.031  -2.774   0.924  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.096   0.368  -0.068  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.010  -0.506   2.081  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.309   1.853   1.454  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.966   1.569   2.586  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.902   2.895   0.291  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.635  -1.269   0.009  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.879   0.274  -0.676  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.767  -0.805  -2.122  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.861   1.062  -2.532  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.375  -2.303  -0.589  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.668  -2.307  -1.962  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.306   1.125  -0.311  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.960   1.884  -0.554  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   35
CONECT   11   12   36
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   37
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   38
CONECT   18   19
CONECT   19   20   22   39
CONECT   20   21   40   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   30   30   50
END

HMDB0247842
     RDKit          3D
3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa...
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.2947    1.5613   -0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.3735   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.4789    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.0369    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -0.8122   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -0.3827   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.8512   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830    1.3170   -0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    1.6535    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    1.1851    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -1.7578    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -2.1268    0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -1.3193    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.7607    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.8844    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.3332    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -0.6707    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.5821    1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.1004    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    1.4028    1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    2.0952    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -0.2932   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0570    0.6621   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -0.4166   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.8608   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.3134   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.4280   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.4004   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.8577   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.0279    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.7750   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645   -0.9779   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.2005    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    2.6306    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.8112    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -2.4523    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -2.7740    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.3681   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100   -0.5057    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    1.8533    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.5694    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    2.8953    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347   -1.2695    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8787    0.2744   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.8046   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.0619   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3028   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.3074   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.1254   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8838   -0.5536 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
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 26 17  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₉

Average Molecular Weight

416.382

Monoisotopic Molecular Weight

416.110732224

IUPAC Name

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

Traditional Name

daidzin

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2

InChI Key

KYQZWONCHDNPDP-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 o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an isoflavone-7-O-β-D-glucoside (CPD-3424 )

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	0.71	ALOGPS
logP	0.46	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.85 m³·mol⁻¹	ChemAxon
Polarizability	41.36 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
DeepCCS	[M+H]+	194.862	30932474
DeepCCS	[M-H]-	192.467	30932474
DeepCCS	[M-2H]-	225.819	30932474
DeepCCS	[M+Na]+	200.795	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.7194 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1564.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	131.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	329.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	368.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	412.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	679.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	324.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1041.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	457.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	401.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	130.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4597.7	Standard polar	33892256
3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	3908.1	Standard non polar	33892256
3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4215.1	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 - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3614129000-e673b080216b7c841658	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f72-5619000000-9a00dd3afb417b948c0d	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-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 - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-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 - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-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 - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6V, Positive-QTOF	splash10-0a4i-0090100000-1ae9effed9b470af8190	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6V, Positive-QTOF	splash10-0a4i-0090100000-187a763ac0a5098ecb96	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6V, Positive-QTOF	splash10-0a4i-0090000000-634130da5ecf800046d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6V, Positive-QTOF	splash10-0a4i-0090200000-6440d7659c7a56cb9736	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6V, Positive-QTOF	splash10-0a4i-0090000000-8a1a33de63a43dd10912	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 10V, Positive-QTOF	splash10-0aor-0094400000-77487ba14453194808f3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 20V, Positive-QTOF	splash10-0a4i-0090000000-622aeedb04125d4e1ce5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 40V, Positive-QTOF	splash10-0a6r-1290000000-7874fc902a266047015c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 10V, Negative-QTOF	splash10-0gb9-0172900000-6ad77f5610815c42608e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 20V, Negative-QTOF	splash10-0udi-1091000000-43c0ce894cf7b8e32e95	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 40V, Negative-QTOF	splash10-0ufr-2190000000-859033b35f4088276b33	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 10V, Negative-QTOF	splash10-0udi-0190100000-d33d6135ea7dc85bae56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 20V, Negative-QTOF	splash10-0udi-1090000000-4e7fb9ac1845a376c52e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 40V, Negative-QTOF	splash10-0fb9-0190000000-ef08ee913709b9072e78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 10V, Positive-QTOF	splash10-0a4i-0091300000-958aff220526444e796a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 20V, Positive-QTOF	splash10-0a4i-0192000000-66e42bdfa1cb21a4cbd5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 40V, Positive-QTOF	splash10-0a4i-9072000000-9a457aa0c94a63cf9716	2021-09-25	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

FDB089304

KNApSAcK ID

Not Available

Chemspider ID

3394584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4183640

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 3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (HMDB0247842)

MOL for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

3D MOL for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

3D SDF for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

3D-SDF for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

PDB for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

3D PDB for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

SMILES for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

INCHI for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

Structure for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

3D Structure for HMDB0247842 (3-(4-Hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra