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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:39:20 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041735

Secondary Accession Numbers

HMDB41735

Metabolite Identification

Common Name

Formononetin 7-O-glucuronide

Description

Formononetin 7-O-glucuronide 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 Formononetin 7-O-glucuronide.

Structure

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


  Mrv0541 02271201302D          

 32 35  0  0  0  0            999 V2000
    0.7142   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7160    0.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0015   -0.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2871    0.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2871    0.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 26  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

HMDB0041735
     RDKit          3D
Formononetin 7-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -9.7207    0.3409    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0141   -0.6204    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6346   -0.5577   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    0.4729    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    0.5226    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.4187   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -0.3355   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.5239   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.4556   -1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -0.2101   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.1550   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.1052   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.1492   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    0.3825    0.4421 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5289    1.5630    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.5165   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9702    1.0243   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.6964   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.8982   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6805    0.8356    0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5233    1.5024    1.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.5914    0.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774   -1.4000    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.8327    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2909   -1.7716    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    0.3028    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.2505    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.0072    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.0762    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.0982    1.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -1.4458   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472   -1.5020   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8016    0.1692    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5286    1.3680    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4224    0.3167    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238    1.2032    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    1.3202    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.7307   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.3136   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.5504    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    2.5902   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3980   -0.0301   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713    0.8863    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    0.9219    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.8803    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -0.9584   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -1.3299   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.2449    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.5039    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.4058    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -2.1775   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610   -2.3279   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  1  0
 28 10  1  0
 24 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  1
 16 41  1  6
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 31 51  1  0
 32 52  1  0
M  END


  Mrv0541 02271201302D          

 32 35  0  0  0  0            999 V2000
    0.7142   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7160    0.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0015   -0.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2871    0.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2871    0.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 26  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041735

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
UMBVLOHYPOQARY-SXFAUFNYSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.3882

> <EXACT_MASS>
444.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37526320803518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9285382120000003

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216819598478008

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8784079552359905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279915

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
106.19609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041735
     RDKit          3D
Formononetin 7-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -9.7207    0.3409    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0141   -0.6204    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6346   -0.5577   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    0.4729    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    0.5226    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.4187   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -0.3355   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.5239   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.4556   -1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -0.2101   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.1550   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.1052   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.1492   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    0.3825    0.4421 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5289    1.5630    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.5165   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9702    1.0243   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.6964   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.8982   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6805    0.8356    0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5233    1.5024    1.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.5914    0.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774   -1.4000    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.8327    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2909   -1.7716    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    0.3028    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.2505    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.0072    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.0762    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.0982    1.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -1.4458   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472   -1.5020   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8016    0.1692    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5286    1.3680    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4224    0.3167    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238    1.2032    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    1.3202    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.7307   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.3136   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.5504    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    2.5902   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3980   -0.0301   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713    0.8863    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    0.9219    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.8803    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -0.9584   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -1.3299   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.2449    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.5039    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.4058    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -2.1775   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610   -2.3279   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  1  0
 28 10  1  0
 24 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  1
 16 41  1  6
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 31 51  1  0
 32 52  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       1.333  -0.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -2.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -2.002   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.669   2.618   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.334  -2.772   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -2.002   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.002   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -0.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.668   0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.618   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.668   1.848   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   2.618   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000   1.848   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   0.308   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336   2.618   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.670   1.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.670   0.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -0.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.003   0.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.003   1.848   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.669  -0.462   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336  -2.002   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.004  -0.462   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.004   2.618   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -13.337   1.848   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.004   4.158   0.000  0.00  0.00           O+0
CONECT    1    2    6   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7   15   26                                                       
CONECT    8    4    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    7   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1   11   19                                                  
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26    7   25   21                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041735
HETATM    1  C1  UNL     1      -9.721   0.341   0.820  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.014  -0.620   0.070  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.635  -0.558  -0.066  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.956   0.473   0.551  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.585   0.523   0.406  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.890  -0.419  -0.329  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.441  -0.336  -0.461  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.865  -0.524  -1.708  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.563  -0.456  -1.863  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.737  -0.210  -0.872  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.619  -0.155  -1.119  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.521   0.105  -0.080  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.838   0.149  -0.371  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.949   0.383   0.442  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.529   1.563   0.034  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.813   1.516  -0.403  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.970   1.024  -1.786  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.956   0.696  -2.453  1.00  0.00           O  
HETATM   19  O6  UNL     1       7.202   0.898  -2.411  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.681   0.836   0.601  1.00  0.00           C  
HETATM   21  O7  UNL     1       6.523   1.502   1.819  1.00  0.00           O  
HETATM   22  C15 UNL     1       6.243  -0.591   0.798  1.00  0.00           C  
HETATM   23  O8  UNL     1       7.077  -1.400   0.027  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.825  -0.833   0.375  1.00  0.00           C  
HETATM   25  O9  UNL     1       4.291  -1.772   1.289  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.032   0.303   1.181  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.343   0.251   1.451  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.209  -0.007   0.411  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.591  -0.076   0.594  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.076   0.098   1.729  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.562  -1.446  -0.944  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.947  -1.502  -0.802  1.00  0.00           C  
HETATM   33  H1  UNL     1     -10.802   0.169   0.740  1.00  0.00           H  
HETATM   34  H2  UNL     1      -9.529   1.368   0.407  1.00  0.00           H  
HETATM   35  H3  UNL     1      -9.422   0.317   1.898  1.00  0.00           H  
HETATM   36  H4  UNL     1      -7.524   1.203   1.124  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.048   1.320   0.881  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.528  -0.731  -2.555  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.997  -0.314  -2.125  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.614   0.550   1.485  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.173   2.590  -0.431  1.00  0.00           H  
HETATM   42  H10 UNL     1       7.398  -0.030  -2.816  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.771   0.886   0.346  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.103   0.922   2.504  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.423  -0.880   1.864  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.971  -0.958  -0.054  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.772  -1.330  -0.613  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.195  -1.245   2.146  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.711   0.504   1.991  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.724   0.406   2.439  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.026  -2.178  -1.514  1.00  0.00           H  
HETATM   52  H20 UNL     1      -7.461  -2.328  -1.299  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8    8   29
CONECT    8    9   38
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   39
CONECT   12   13   26   26
CONECT   13   14
CONECT   14   15   24   40
CONECT   15   16
CONECT   16   17   20   41
CONECT   17   18   18   19
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   32   51
CONECT   32   52
END

HMDB0041735
     RDKit          3D
Formononetin 7-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -9.7207    0.3409    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0141   -0.6204    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6346   -0.5577   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    0.4729    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    0.5226    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.4187   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -0.3355   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.5239   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.4556   -1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -0.2101   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.1550   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.1052   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.1492   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    0.3825    0.4421 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5289    1.5630    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.5165   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9702    1.0243   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.6964   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.8982   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6805    0.8356    0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5233    1.5024    1.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.5914    0.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774   -1.4000    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.8327    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2909   -1.7716    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    0.3028    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.2505    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.0072    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.0762    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.0982    1.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -1.4458   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472   -1.5020   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8016    0.1692    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5286    1.3680    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4224    0.3167    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238    1.2032    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    1.3202    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.7307   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.3136   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.5504    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    2.5902   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3980   -0.0301   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713    0.8863    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    0.9219    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.8803    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -0.9584   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -1.3299   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.2449    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.5039    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.4058    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -2.1775   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610   -2.3279   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  1  0
 28 10  1  0
 24 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  1
 16 41  1  6
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₀O₁₀

Average Molecular Weight

444.3882

Monoisotopic Molecular Weight

444.10564686

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2C1=O

InChI Identifier

InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1

InChI Key

UMBVLOHYPOQARY-SXFAUFNYSA-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
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Beta-hydroxy acid
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Hydroxy acid
Pyran
Heteroaromatic compound
Secondary alcohol
Ether
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041735)
Urine (HMDB: HMDB0041735)

Organ

Liver (HMDB: HMDB0041735)
Kidney (HMDB: HMDB0041735)

Excreta

Biofluid or Excreta

Urine (PMID: 16507649)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0041735)
Cytoplasm (HMDB: HMDB0041735)

Source

Endogenous

Endogenous (HMDB: HMDB0041735)

Plant

Plant (HMDB: HMDB0041735)

Exogenous

Food

Food (HMDB: HMDB0041735)
Legumes (HMDB: HMDB0041735)

Soy

Soy (HMDB: HMDB0041735)

Not Available

Nutrient (HMDB: HMDB0041735)

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
Water Solubility	0.51 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.93	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.2 m³·mol⁻¹	ChemAxon
Polarizability	43.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.961	31661259
DarkChem	[M-H]-	204.044	31661259
DeepCCS	[M+H]+	199.455	30932474
DeepCCS	[M-H]-	197.63	30932474
DeepCCS	[M-2H]-	230.872	30932474
DeepCCS	[M+Na]+	205.167	30932474
AllCCS	[M+H]+	203.8	32859911
AllCCS	[M+H-H2O]+	201.4	32859911
AllCCS	[M+NH4]+	205.9	32859911
AllCCS	[M+Na]+	206.6	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-O-glucuronide	COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2C1=O	4916.2	Standard polar	33892256
Formononetin 7-O-glucuronide	COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2C1=O	3819.1	Standard non polar	33892256
Formononetin 7-O-glucuronide	COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2C1=O	4237.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-O-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4036.6	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4023.5	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4033.5	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4046.2	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	3942.5	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	3915.3	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3926.5	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	3917.0	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3915.5	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3933.0	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	3877.9	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3896.8	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3892.2	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3879.4	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3889.9	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4298.5	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4297.1	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4320.2	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4328.5	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4465.4	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4438.8	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4463.6	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4443.1	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4467.4	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4476.3	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4570.3	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4612.4	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4608.0	Semi standard non polar	33892256
Formononetin 7-O-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4586.0	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 - Formononetin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9027300000-868107458e54a71af8ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-000b-7163159000-e6a968019f56df5b4c35	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 10V, Positive-QTOF	splash10-016r-0090800000-bcc96ef2c24fb7ced9e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Positive-QTOF	splash10-014i-0190000000-380471040dcc21245dcf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Positive-QTOF	splash10-0uxr-1390000000-4cf91fd8e130d3822dc0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 10V, Negative-QTOF	splash10-00kf-1253900000-bcfac4e0f0d71d65c1ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Negative-QTOF	splash10-014i-1293200000-ccbb1303c90990346edf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Negative-QTOF	splash10-014r-3290000000-b52c41835b69755fbc7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 10V, Negative-QTOF	splash10-014l-0090500000-48f82e52efd7f39025cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Negative-QTOF	splash10-014i-2190300000-fbb6425f70832cfb7021	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Negative-QTOF	splash10-014i-2090000000-3d758f5684228aee29a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 10V, Positive-QTOF	splash10-016s-0061900000-d286a37fb1b20290d854	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Positive-QTOF	splash10-014i-0194500000-f36f2c7d84b7fca3dc9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Positive-QTOF	splash10-014i-4492000000-a5d77d9169dc42e31063	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 867	16507649	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

FDB029902

KNApSAcK ID

Not Available

Chemspider ID

30777626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71316927

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Formononetin 7-O-glucuronide (HMDB0041735)

MOL for HMDB0041735 (Formononetin 7-O-glucuronide)

3D MOL for HMDB0041735 (Formononetin 7-O-glucuronide)

3D SDF for HMDB0041735 (Formononetin 7-O-glucuronide)

3D-SDF for HMDB0041735 (Formononetin 7-O-glucuronide)

PDB for HMDB0041735 (Formononetin 7-O-glucuronide)

3D PDB for HMDB0041735 (Formononetin 7-O-glucuronide)

SMILES for HMDB0041735 (Formononetin 7-O-glucuronide)

INCHI for HMDB0041735 (Formononetin 7-O-glucuronide)

Structure for HMDB0041735 (Formononetin 7-O-glucuronide)

3D Structure for HMDB0041735 (Formononetin 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra