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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

2012-09-11 17:30:44 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029494

Secondary Accession Numbers

HMDB29494

Metabolite Identification

Common Name

Formononetin 7-(6''-methylmalonylglucoside)

Description

Formononetin 7-(6''-methylmalonylglucoside) 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-(6''-methylmalonylglucoside).

Structure

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


  Mrv0541 02241210092D          

 38 41  0  0  0  0            999 V2000
    2.1442   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0029494
     RDKit          3D
Formononetin 7-(6''-methylmalonylglucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -9.5388    0.4172    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210092D          

 38 41  0  0  0  0            999 V2000
    2.1442   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0029494

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3

> <INCHI_KEY>
DQNRUSGVMUYAHO-UHFFFAOYSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.4774

> <EXACT_MASS>
530.142426296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.34927063498232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0875115863333338

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.840723773507253

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133186411383319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030253787216

> <JCHEM_POLAR_SURFACE_AREA>
167.28

> <JCHEM_REFRACTIVITY>
126.59339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029494
     RDKit          3D
Formononetin 7-(6''-methylmalonylglucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -9.5388    0.4172    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    0.6739    2.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4556    1.6576    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9507    2.3395    0.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669    1.8993    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    1.8089    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.9742    0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    1.5482   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.4074   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    0.2068   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.2654   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.7603   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -0.6587    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.5221   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.4764   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.3351   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.2398   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.1041   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.0684   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -0.0085    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    0.1093    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -0.6311    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425   -0.5869    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487    0.2359    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264    0.2326    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4112    1.0167   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    0.9633   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    0.9219   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.0577    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.1883    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.2840    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.4222    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.1223   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -2.7800   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.8928   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -1.3440    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -1.0204   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -1.7633   -2.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6626   -0.6741    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6883    0.9826    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2032    0.8524    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    2.9275    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    1.1718    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    2.3326   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.4479   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.0923   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -0.6937   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -0.5487   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.3064   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612   -1.2909    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.1701    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458    1.3106   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7606    1.9305   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3155    0.4716   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    1.6108   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    1.5113   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    0.0160    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.4518    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -2.7538    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -2.9032   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -2.9002   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.0461    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -0.6947   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -2.6360   -2.2957 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 12 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 10  1  0
 32 14  1  0
 31 17  1  0
 28 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.003  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.003   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.669   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.669  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.001   1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336   0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.333   0.385   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.333  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.001  -1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.333  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.665  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.665  -3.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333  -4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001  -3.465   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.333  -4.235   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.668  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668  -1.925   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.000  -4.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -3.465   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -1.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.666  -1.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.666   0.385   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335   1.155   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.666  -5.775   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.666  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.001  -3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.001  -1.925   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.336  -1.155   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336  -4.235   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.666   3.465   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.335   2.695   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.000   3.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.000   5.005   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.665   5.775   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   5.775   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.333   5.002   0.000  0.00  0.00           C+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    1   10   18                                                  
CONECT   20   14   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   33                                                       
CONECT   26   27                                                            
CONECT   27   21   26   28                                                  
CONECT   28   27   29   31                                                  
CONECT   29   23   28   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   33                                                            
CONECT   33   25   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   38                                                       
CONECT   37   35                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0029494
HETATM    1  C1  UNL     1      -9.539   0.417   1.721  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.203   0.674   2.127  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.456   1.658   1.515  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.951   2.339   0.587  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.067   1.899   1.956  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.120   1.809   0.788  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.905   1.974   0.993  1.00  0.00           O  
HETATM    8  O4  UNL     1      -5.633   1.548  -0.436  1.00  0.00           O  
HETATM    9  C5  UNL     1      -4.932   1.407  -1.619  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.052   0.207  -1.609  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.108   0.265  -0.627  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.169  -0.760  -0.809  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.195  -0.659   0.180  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.144  -0.522  -0.068  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.713  -0.476  -1.305  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.095  -0.335  -1.494  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.909  -0.240  -0.400  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.265  -0.104  -0.559  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.736  -0.068  -1.724  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.093  -0.009   0.540  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.532   0.109   0.376  1.00  0.00           C  
HETATM   22  C15 UNL     1       7.370  -0.631   1.186  1.00  0.00           C  
HETATM   23  C16 UNL     1       8.743  -0.587   1.077  1.00  0.00           C  
HETATM   24  C17 UNL     1       9.349   0.236   0.113  1.00  0.00           C  
HETATM   25  O8  UNL     1      10.726   0.233   0.056  1.00  0.00           O  
HETATM   26  C18 UNL     1      11.411   1.017  -0.869  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.502   0.963  -0.680  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.116   0.922  -0.575  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.474  -0.058   1.769  1.00  0.00           C  
HETATM   30  O9  UNL     1       3.177  -0.188   1.904  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.352  -0.284   0.872  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.994  -0.422   1.045  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.828  -2.122  -0.694  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.890  -2.780  -1.940  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.265  -1.893  -0.263  1.00  0.00           C  
HETATM   36  O11 UNL     1      -4.299  -1.344   1.010  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.920  -1.020  -1.310  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.014  -1.763  -2.481  1.00  0.00           O  
HETATM   39  H1  UNL     1      -9.663  -0.674   1.559  1.00  0.00           H  
HETATM   40  H2  UNL     1      -9.688   0.983   0.755  1.00  0.00           H  
HETATM   41  H3  UNL     1     -10.203   0.852   2.479  1.00  0.00           H  
HETATM   42  H4  UNL     1      -5.986   2.927   2.405  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.784   1.172   2.756  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.285   2.333  -1.717  1.00  0.00           H  
HETATM   45  H7  UNL     1      -5.600   1.448  -2.517  1.00  0.00           H  
HETATM   46  H8  UNL     1      -3.561   0.092  -2.606  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.810  -0.694  -1.851  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.094  -0.549  -2.180  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.480  -0.306  -2.497  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.961  -1.291   1.960  1.00  0.00           H  
HETATM   51  H13 UNL     1       9.396  -1.170   1.721  1.00  0.00           H  
HETATM   52  H14 UNL     1      10.846   1.311  -1.773  1.00  0.00           H  
HETATM   53  H15 UNL     1      11.761   1.931  -0.339  1.00  0.00           H  
HETATM   54  H16 UNL     1      12.316   0.472  -1.292  1.00  0.00           H  
HETATM   55  H17 UNL     1       8.911   1.611  -1.427  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.478   1.511  -1.222  1.00  0.00           H  
HETATM   57  H19 UNL     1       5.099   0.016   2.673  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.599  -0.452   2.055  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.270  -2.754   0.028  1.00  0.00           H  
HETATM   60  H22 UNL     1      -1.949  -2.903  -2.279  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.741  -2.900  -0.234  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.197  -1.046   1.277  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.922  -0.695  -0.946  1.00  0.00           H  
HETATM   64  H26 UNL     1      -5.439  -2.636  -2.296  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   42   43
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   44   45
CONECT   10   11   37   46
CONECT   11   12
CONECT   12   13   33   47
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   48
CONECT   16   17   17   49
CONECT   17   18   31
CONECT   18   19   19   20
CONECT   20   21   29   29
CONECT   21   22   22   28
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   27
CONECT   25   26
CONECT   26   52   53   54
CONECT   27   28   28   55
CONECT   28   56
CONECT   29   30   57
CONECT   30   31
CONECT   31   32   32
CONECT   32   58
CONECT   33   34   35   59
CONECT   34   60
CONECT   35   36   37   61
CONECT   36   62
CONECT   37   38   63
CONECT   38   64
END

HMDB0029494
     RDKit          3D
Formononetin 7-(6''-methylmalonylglucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
   -9.5388    0.4172    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    0.6739    2.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4556    1.6576    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9507    2.3395    0.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669    1.8993    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    1.8089    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.9742    0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    1.5482   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.4074   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    0.2068   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    0.2654   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.7603   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -0.6587    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.5221   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.4764   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.3351   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.2398   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.1041   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.0684   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -0.0085    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    0.1093    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -0.6311    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425   -0.5869    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487    0.2359    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264    0.2326    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4112    1.0167   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    0.9633   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    0.9219   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.0577    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.1883    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.2840    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.4222    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -2.1223   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -2.7800   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.8928   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -1.3440    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -1.0204   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -1.7633   -2.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6626   -0.6741    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6883    0.9826    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2032    0.8524    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    2.9275    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    1.1718    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    2.3326   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.4479   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.0923   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -0.6937   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -0.5487   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.3064   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612   -1.2909    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.1701    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458    1.3106   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7606    1.9305   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3155    0.4716   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    1.6108   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    1.5113   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    0.0160    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.4518    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -2.7538    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -2.9032   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -2.9002   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.0461    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -0.6947   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -2.6360   -2.2957 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 12 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 10  1  0
 32 14  1  0
 31 17  1  0
 28 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioic acid	HMDB

Chemical Formula

C₂₆H₂₆O₁₂

Average Molecular Weight

530.4774

Monoisotopic Molecular Weight

530.142426296

IUPAC Name

1-methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

Traditional Name

1-methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

CAS Registry Number

34232-18-3

SMILES

COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3

InChI Key

DQNRUSGVMUYAHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Oxane
1,3-dicarbonyl compound
Monosaccharide
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029494)
Cytoplasm (HMDB: HMDB0029494)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029494)

Source

Endogenous

Endogenous (HMDB: HMDB0029494)

Plant

Plant (HMDB: HMDB0029494)
Fabaceae (HMDB: HMDB0029494)

Exogenous

Food

Food (HMDB: HMDB0029494)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.09	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.59 m³·mol⁻¹	ChemAxon
Polarizability	52.35 Å³	ChemAxon
Number of Rings	4	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]+	223.135	31661259
DarkChem	[M-H]-	219.194	31661259
DeepCCS	[M+H]+	214.072	30932474
DeepCCS	[M-H]-	211.676	30932474
DeepCCS	[M-2H]-	244.56	30932474
DeepCCS	[M+Na]+	219.984	30932474
AllCCS	[M+H]+	220.5	32859911
AllCCS	[M+H-H2O]+	218.9	32859911
AllCCS	[M+NH4]+	222.0	32859911
AllCCS	[M+Na]+	222.4	32859911
AllCCS	[M-H]-	216.4	32859911
AllCCS	[M+Na-2H]-	218.0	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-(6''-methylmalonylglucoside)	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O	5530.8	Standard polar	33892256
Formononetin 7-(6''-methylmalonylglucoside)	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O	4104.5	Standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside)	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O	4769.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-(6''-methylmalonylglucoside),1TMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4426.4	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),1TMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4418.6	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),1TMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4432.5	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),2TMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4301.8	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),2TMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4324.5	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),2TMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4310.9	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),3TMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4245.9	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),1TBDMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4702.0	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),1TBDMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4684.7	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),1TBDMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4708.4	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),2TBDMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4823.8	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),2TBDMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4855.4	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),2TBDMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4832.4	Semi standard non polar	33892256
Formononetin 7-(6''-methylmalonylglucoside),3TBDMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4975.9	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-(6''-methylmalonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-3491350000-a58dd2b48d528261e1e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-6581359000-9e71e753c4045ddbd677	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) GC-MS ("Formononetin 7-(6''-methylmalonylglucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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-(6''-methylmalonylglucoside) 10V, Positive-QTOF	splash10-014i-0290750000-825c8857f752cb40c2dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 20V, Positive-QTOF	splash10-014i-0190100000-1d6f32adeb03da90bce4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 40V, Positive-QTOF	splash10-014i-1490000000-e0300993d729d24443ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 10V, Negative-QTOF	splash10-014j-9550350000-4a08ae99aac75d37d0d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 20V, Negative-QTOF	splash10-014i-9380100000-43a2fc40e77beaf44280	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 40V, Negative-QTOF	splash10-014i-5390000000-a98da990dc7e3e3e4430	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 10V, Negative-QTOF	splash10-014i-1090100000-bb818380672c7ef0aefe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 20V, Negative-QTOF	splash10-014i-4094700000-844d8e1c610503e8058d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 40V, Negative-QTOF	splash10-00rg-6390010000-89e090909293c6b77e25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 10V, Positive-QTOF	splash10-014i-0090010000-908d957f283775529470	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 20V, Positive-QTOF	splash10-0159-0595820000-98f32475015125d14f3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-methylmalonylglucoside) 40V, Positive-QTOF	splash10-00rg-9331000000-a0dd172194ff7f027c97	2021-09-24	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

FDB000627

KNApSAcK ID

Not Available

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

131750878

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-(6''-methylmalonylglucoside) → Formononetin 7-(6''-malonylglucoside)	details

Showing metabocard for Formononetin 7-(6''-methylmalonylglucoside) (HMDB0029494)

MOL for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

3D MOL for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

3D SDF for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

3D-SDF for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

PDB for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

3D PDB for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

SMILES for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

INCHI for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

Structure for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

3D Structure for HMDB0029494 (Formononetin 7-(6''-methylmalonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions