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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:07:07 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038773

Secondary Accession Numbers

HMDB38773

Metabolite Identification

Common Name

Formononetin 7-(2-p-hydroxybenzoylglucoside)

Description

Formononetin 7-(2-p-hydroxybenzoylglucoside) 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. Formononetin 7-(2-p-hydroxybenzoylglucoside) has been detected, but not quantified in, several different foods, such as herbal tea, green tea, herbs and spices, pulses, and red tea. This could make formononetin 7-(2-p-hydroxybenzoylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Formononetin 7-(2-p-hydroxybenzoylglucoside).

Structure

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


  Mrv0541 05061310382D          

 40 44  0  0  0  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 27  1  0  0  0  0
 40 28  1  0  0  0  0
M  END

HMDB0038773
     RDKit          3D
Formononetin 7-(2-p-hydroxybenzoylglucoside)
 66 70  0  0  0  0  0  0  0  0999 V2000
   11.1973   -0.2756    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310382D          

 40 44  0  0  0  0            999 V2000
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 22 12  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 29 27  1  0  0  0  0
 30 13  1  0  0  0  0
 31 17  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 28  2  0  0  0  0
 36  1  1  0  0  0  0
 36 18  1  0  0  0  0
 37 14  1  0  0  0  0
 37 22  1  0  0  0  0
 38 19  1  0  0  0  0
 38 29  1  0  0  0  0
 39 23  1  0  0  0  0
 39 29  1  0  0  0  0
 40 27  1  0  0  0  0
 40 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038773

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3

> <INCHI_KEY>
PDHVVKASGTXJHE-UHFFFAOYSA-N

> <FORMULA>
C29H26O11

> <MOLECULAR_WEIGHT>
550.5101

> <EXACT_MASS>
550.147511674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
56.26828986441632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.799998201000001

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.694890736991518

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.490319745345907

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810929914610487

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
138.13159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038773
     RDKit          3D
Formononetin 7-(2-p-hydroxybenzoylglucoside)
 66 70  0  0  0  0  0  0  0  0999 V2000
   11.1973   -0.2756    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4448    0.5600    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.3041    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -0.7604    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356   -1.0041    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -0.2017    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.5069   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -1.8117   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.0708   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -1.2031   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.5232   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.5947   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -1.0076   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.2361   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.3335   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -1.5964   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -2.2116   -3.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -2.2906   -3.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -2.5784   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -3.6605   -1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.9924    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623   -1.9320    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.6149    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.3216    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    1.1696    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    1.1114    2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    2.1205    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    2.2404    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7462    3.1652    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    3.9922    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9575    4.9173    1.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124    3.8704    2.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    2.9445    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.7070   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.0765   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.1240   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.4727   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    1.6812    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    0.8623   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    1.0953   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180   -0.1192    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0727   -1.3491    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813   -0.0456    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -1.3847    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -1.8421    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -2.5991   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -2.5842   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    0.8263   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -1.5133   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.5561   -4.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -3.2281   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.1915   -3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -2.9991   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -3.3707   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -2.6729    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -1.1843   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.6269    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629    1.5897   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4426    3.2420   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8693    5.8658    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457    4.5227    3.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715    2.8769    3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    1.4892   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.1297   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470    1.4674   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    1.9270   -0.9557 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  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 12 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  6 39  1  0
 39 40  2  0
 40  3  1  0
 37  7  1  0
 36 10  1  0
 23 14  1  0
 33 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  8 46  1  0
 11 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 39 65  1  0
 40 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   6.160   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2    6   16                                                       
CONECT    3    7   16                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    2   17                                                       
CONECT    7    3   17                                                       
CONECT    8    4   18                                                       
CONECT    9    5   18                                                       
CONECT   10   11   19                                                       
CONECT   11   10   20                                                       
CONECT   12   19   22                                                       
CONECT   13   23   30                                                       
CONECT   14   21   37                                                       
CONECT   15    4    5   21                                                  
CONECT   16    2    3   28                                                  
CONECT   17    6    7   31                                                  
CONECT   18    8    9   36                                                  
CONECT   19   10   12   38                                                  
CONECT   20   11   22   24                                                  
CONECT   21   14   15   24                                                  
CONECT   22   12   20   37                                                  
CONECT   23   13   25   39                                                  
CONECT   24   20   21   32                                                  
CONECT   25   23   26   33                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   29   40                                                  
CONECT   28   16   35   40                                                  
CONECT   29   27   38   39                                                  
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   28                                                            
CONECT   36    1   18                                                       
CONECT   37   14   22                                                       
CONECT   38   19   29                                                       
CONECT   39   23   29                                                       
CONECT   40   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0038773
HETATM    1  C1  UNL     1      11.197  -0.276   1.401  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.445   0.560   0.555  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.093   0.304   0.378  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.484  -0.760   1.024  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.136  -1.004   0.839  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.384  -0.202   0.020  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.969  -0.507  -0.133  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.566  -1.812  -0.335  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.301  -2.071  -0.467  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.329  -1.203  -0.429  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.017  -1.523  -0.572  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.032  -0.595  -0.531  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.330  -1.008  -0.684  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.491  -0.236  -0.672  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.214  -0.334  -1.861  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.652  -1.596  -2.155  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.930  -2.212  -3.338  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.564  -2.291  -3.064  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.604  -2.578  -1.027  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.454  -3.660  -1.252  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.972  -1.992   0.311  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.362  -1.932   0.374  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.393  -0.615   0.516  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.447   0.322   0.581  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.693   1.170   1.636  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.919   1.111   2.621  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.797   2.120   1.663  1.00  0.00           C  
HETATM   28  C19 UNL     1      -6.701   2.240   0.629  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.746   3.165   0.691  1.00  0.00           C  
HETATM   30  C21 UNL     1      -7.918   3.992   1.780  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.958   4.917   1.851  1.00  0.00           O  
HETATM   32  C22 UNL     1      -7.012   3.870   2.812  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.964   2.944   2.753  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.360   0.707  -0.331  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.703   1.076  -0.180  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.681   0.124  -0.229  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.008   0.473  -0.080  1.00  0.00           C  
HETATM   38  O11 UNL     1       4.330   1.681   0.103  1.00  0.00           O  
HETATM   39  C28 UNL     1       6.971   0.862  -0.631  1.00  0.00           C  
HETATM   40  C29 UNL     1       8.322   1.095  -0.438  1.00  0.00           C  
HETATM   41  H1  UNL     1      10.918  -0.119   2.481  1.00  0.00           H  
HETATM   42  H2  UNL     1      11.073  -1.349   1.184  1.00  0.00           H  
HETATM   43  H3  UNL     1      12.281  -0.046   1.329  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.094  -1.385   1.669  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.651  -1.842   1.345  1.00  0.00           H  
HETATM   46  H6  UNL     1       5.334  -2.599  -0.378  1.00  0.00           H  
HETATM   47  H7  UNL     1       0.781  -2.584  -0.729  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.221   0.826  -0.548  1.00  0.00           H  
HETATM   49  H9  UNL     1      -4.725  -1.513  -2.466  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.116  -1.556  -4.220  1.00  0.00           H  
HETATM   51  H11 UNL     1      -3.300  -3.228  -3.507  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.199  -3.192  -3.216  1.00  0.00           H  
HETATM   53  H13 UNL     1      -2.578  -2.999  -0.914  1.00  0.00           H  
HETATM   54  H14 UNL     1      -5.401  -3.371  -1.371  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.643  -2.673   1.108  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.699  -1.184  -0.204  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.755  -0.627   1.414  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.563   1.590  -0.224  1.00  0.00           H  
HETATM   59  H19 UNL     1      -8.443   3.242  -0.130  1.00  0.00           H  
HETATM   60  H20 UNL     1      -8.869   5.866   1.511  1.00  0.00           H  
HETATM   61  H21 UNL     1      -7.146   4.523   3.674  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.272   2.877   3.584  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.376   1.489  -0.286  1.00  0.00           H  
HETATM   64  H24 UNL     1       1.930   2.130  -0.025  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.347   1.467  -1.265  1.00  0.00           H  
HETATM   66  H26 UNL     1       8.751   1.927  -0.956  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7   39
CONECT    7    8    8   37
CONECT    8    9   46
CONECT    9   10
CONECT   10   11   11   36
CONECT   11   12   47
CONECT   12   13   34   34
CONECT   13   14
CONECT   14   15   23   48
CONECT   15   16
CONECT   16   17   19   49
CONECT   17   18   50   51
CONECT   18   52
CONECT   19   20   21   53
CONECT   20   54
CONECT   21   22   23   55
CONECT   22   56
CONECT   23   24   57
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   33
CONECT   28   29   58
CONECT   29   30   30   59
CONECT   30   31   32
CONECT   31   60
CONECT   32   33   33   61
CONECT   33   62
CONECT   34   35   63
CONECT   35   36   36   64
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   40   65
CONECT   40   66
END

HMDB0038773
     RDKit          3D
Formononetin 7-(2-p-hydroxybenzoylglucoside)
 66 70  0  0  0  0  0  0  0  0999 V2000
   11.1973   -0.2756    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4448    0.5600    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.3041    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -0.7604    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356   -1.0041    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -0.2017    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.5069   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -1.8117   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.0708   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -1.2031   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.5232   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.5947   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -1.0076   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.2361   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.3335   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -1.5964   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -2.2116   -3.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -2.2906   -3.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -2.5784   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -3.6605   -1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.9924    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623   -1.9320    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.6149    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.3216    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    1.1696    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    1.1114    2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    2.1205    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    2.2404    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7462    3.1652    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    3.9922    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9575    4.9173    1.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124    3.8704    2.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    2.9445    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.7070   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.0765   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.1240   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.4727   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    1.6812    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    0.8623   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    1.0953   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180   -0.1192    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0727   -1.3491    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813   -0.0456    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -1.3847    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -1.8421    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -2.5991   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -2.5842   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    0.8263   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -1.5133   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.5561   -4.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -3.2281   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.1915   -3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -2.9991   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -3.3707   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -2.6729    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -1.1843   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.6269    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629    1.5897   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4426    3.2420   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8693    5.8658    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457    4.5227    3.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715    2.8769    3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    1.4892   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.1297   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470    1.4674   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    1.9270   -0.9557 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  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 12 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  6 39  1  0
 39 40  2  0
 40  3  1  0
 37  7  1  0
 36 10  1  0
 23 14  1  0
 33 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  8 46  1  0
 11 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 39 65  1  0
 40 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Formononetin 7-O-(2''-P-hydroxybenzoylglucoside)	HMDB
4,5-Dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₉H₂₆O₁₁

Average Molecular Weight

550.5101

Monoisotopic Molecular Weight

550.147511674

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate

CAS Registry Number

122130-27-2

SMILES

COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O

InChI Identifier

InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3

InChI Key

PDHVVKASGTXJHE-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-7-o-glycoside
Isoflavonoid o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Chromone
Glycosyl compound
Benzopyran
Benzoate ester
1-benzopyran
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	0.064 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.8	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.13 m³·mol⁻¹	ChemAxon
Polarizability	56.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.219	31661259
DarkChem	[M-H]-	223.317	31661259
DeepCCS	[M+H]+	222.236	30932474
DeepCCS	[M-H]-	219.84	30932474
DeepCCS	[M-2H]-	252.724	30932474
DeepCCS	[M+Na]+	228.148	30932474
AllCCS	[M+H]+	227.5	32859911
AllCCS	[M+H-H2O]+	226.0	32859911
AllCCS	[M+NH4]+	229.0	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	220.6	32859911
AllCCS	[M+HCOO]-	222.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.14 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6856 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	70.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2628.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	203.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	166.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	478.6 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	515.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	220.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1000.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	513.2 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	1534.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	310.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.3 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	46.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-(2-p-hydroxybenzoylglucoside)	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O	5695.9	Standard polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside)	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O	4709.5	Standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside)	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O	5289.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5240.9	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5206.9	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5227.6	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	5238.6	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5075.1	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5076.1	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	5046.9	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5015.4	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	4991.1	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	5010.5	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	4942.2	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	4884.4	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	4878.7	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	4835.9	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)C4=CC=C(O[Si](C)(C)C)C=C4)=CC=C3C2=O)C=C1	4775.3	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5484.7	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5471.7	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5487.2	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC=C3C2=O)C=C1	5451.1	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5568.5	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5570.3	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC=C3C2=O)C=C1	5539.4	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5544.2	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC=C3C2=O)C=C1	5514.0	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC=C3C2=O)C=C1	5533.4	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)C4=CC=C(O)C=C4)=CC=C3C2=O)C=C1	5611.8	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC=C3C2=O)C=C1	5597.6	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC=C3C2=O)C=C1	5593.5	Semi standard non polar	33892256
Formononetin 7-(2-p-hydroxybenzoylglucoside),3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC=C3C2=O)C=C1	5557.8	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-(2-p-hydroxybenzoylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9340320000-cc406e371569924eb035	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0100-4891268000-3a73c97f95ae3e477c4b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS ("Formononetin 7-(2-p-hydroxybenzoylglucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	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-(2-p-hydroxybenzoylglucoside) 10V, Positive-QTOF	splash10-014i-0390250000-5c31d9d0c46a92f54662	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 20V, Positive-QTOF	splash10-014i-0190000000-4d3fa294c9022ce88d14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 40V, Positive-QTOF	splash10-01b9-3690000000-2bfb27297718c2aebf4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 10V, Negative-QTOF	splash10-00kk-2580590000-9b5681e7ea8cd8e3c8b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 20V, Negative-QTOF	splash10-014r-3590110000-1eb3fc512535feab3b45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 40V, Negative-QTOF	splash10-014u-9880000000-3a4a3c3902579d4d7570	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 10V, Negative-QTOF	splash10-0002-0020090000-23ab41d1fd60935cb9d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 20V, Negative-QTOF	splash10-014i-2391340000-2115cd0a2b53077916ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 40V, Negative-QTOF	splash10-0006-9420010000-fcf418c6a71d86660934	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 10V, Positive-QTOF	splash10-0uxr-0180090000-c4d59861e0619ba930a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 20V, Positive-QTOF	splash10-01ba-5491650000-987f155084f67161b6b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(2-p-hydroxybenzoylglucoside) 40V, Positive-QTOF	splash10-05fu-9422230000-22d4cc61135bf436f25f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018192

KNApSAcK ID

C00010159

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752463

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Formononetin 7-(2-p-hydroxybenzoylglucoside) → Ononin	details

Showing metabocard for Formononetin 7-(2-p-hydroxybenzoylglucoside) (HMDB0038773)

MOL for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

3D MOL for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

3D SDF for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

3D-SDF for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

PDB for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

3D PDB for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

SMILES for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

INCHI for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

Structure for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

3D Structure for HMDB0038773 (Formononetin 7-(2-p-hydroxybenzoylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions