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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

HMDB0029493

Secondary Accession Numbers

HMDB29493

Metabolite Identification

Common Name

Formononetin 7-(6''-malonylglucoside)

Description

Formononetin 7-(6''-malonylglucoside) 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-(6''-malonylglucoside) has been detected, but not quantified in, several different foods, such as chickpeas (Cicer arietinum), black tea, herbs and spices, red tea, and teas (Camellia sinensis). This could make formononetin 7-(6''-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Formononetin 7-(6''-malonylglucoside).

Structure

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

  Mrv0541 02241210072D          

 37 40  0  0  0  0            999 V2000
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M  END

HMDB0029493
     RDKit          3D
Formononetin 7-(6''-malonylglucoside)
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M  END

  Mrv0541 02241210072D          

 37 40  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0029493

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)

> <INCHI_KEY>
RDTAGQKYPGLCBK-UHFFFAOYSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.39326544988809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.9416175303333336

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.201707340594092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.379607196527528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025377329

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
121.82429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029493
     RDKit          3D
Formononetin 7-(6''-malonylglucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
  -10.9257    0.6722   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3394    1.0994   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.9495   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339    1.3515    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727    1.2191    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879    0.6738   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    0.5064   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.8485   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.6876   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    0.2003    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.0382    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -0.4709    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.6380    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -0.3464    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.6189    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    0.3385    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    1.4871    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    1.1349    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533    0.1417    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.5245    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -0.1737    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330    0.7449   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    1.6454   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3494    0.6058   -1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -0.0801   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    0.0688   -1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -1.5510   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -1.9646   -1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.6753    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.5552    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.8354    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -0.6893    2.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.1760    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.0096    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -0.3315    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8063    0.2735   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1730    0.4068   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6314   -0.4096   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0432    0.6844   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5488    1.2437   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9672    1.7774    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    1.5401    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.2536   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.3383   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.0777   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -0.5183    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    1.7742    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    2.3531    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559   -1.2330    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5627   -0.1798    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -0.2776   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.4754   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    0.8347   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -2.1115   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.1770   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -2.0130    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -3.2338   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.2435    3.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -0.9728    3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628   -0.1645   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6485    0.0889   -2.4412 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 34  7  1  0
 33 10  1  0
 29 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 21 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 36 60  1  0
 37 61  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       6.670   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.670  -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       8.002   1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.337   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      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.666  -3.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -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      -6.667  -1.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.667   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      -6.667  -5.775   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.667  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -1.925   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.337  -1.155   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.337  -4.235   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.667   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      -2.666   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
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                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0029493
HETATM    1  C1  UNL     1     -10.926   0.672  -1.895  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.339   1.099  -0.679  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.968   0.950  -0.534  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.334   1.352   0.641  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.973   1.219   0.825  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.188   0.674  -0.172  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.752   0.506  -0.041  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.872   0.849  -1.047  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.576   0.688  -0.904  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.022   0.200   0.181  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.647   0.038   0.312  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.071  -0.471   1.445  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.284  -0.638   1.591  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.294  -0.346   0.684  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.169   0.619   1.198  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.461   0.339   0.761  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.393   1.487   0.899  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.668   1.135   0.436  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.453   0.142   0.960  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.027  -0.525   1.936  1.00  0.00           O  
HETATM   21  C15 UNL     1       8.820  -0.174   0.395  1.00  0.00           C  
HETATM   22  C16 UNL     1       9.133   0.745  -0.711  1.00  0.00           C  
HETATM   23  O7  UNL     1       8.340   1.645  -1.082  1.00  0.00           O  
HETATM   24  O8  UNL     1      10.349   0.606  -1.363  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.455  -0.080  -0.714  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.687   0.069  -1.304  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.016  -1.551  -0.696  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.548  -1.965  -1.922  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.018  -1.675   0.416  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.988  -2.555   0.007  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.898  -0.835   2.495  1.00  0.00           C  
HETATM   32  C21 UNL     1      -2.265  -0.689   2.402  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.832  -0.176   1.257  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.198  -0.010   1.113  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.969  -0.332   2.049  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.806   0.273  -1.338  1.00  0.00           C  
HETATM   37  C25 UNL     1      -8.173   0.407  -1.521  1.00  0.00           C  
HETATM   38  H1  UNL     1     -10.631  -0.410  -2.020  1.00  0.00           H  
HETATM   39  H2  UNL     1     -12.043   0.684  -1.830  1.00  0.00           H  
HETATM   40  H3  UNL     1     -10.549   1.244  -2.758  1.00  0.00           H  
HETATM   41  H4  UNL     1      -8.967   1.777   1.412  1.00  0.00           H  
HETATM   42  H5  UNL     1      -6.500   1.540   1.751  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.295   1.254  -1.956  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.057   0.338  -0.535  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.919   0.078  -0.268  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.824  -0.518   1.332  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.494   1.774   1.971  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.019   2.353   0.297  1.00  0.00           H  
HETATM   49  H12 UNL     1       8.756  -1.233   0.015  1.00  0.00           H  
HETATM   50  H13 UNL     1       9.563  -0.180   1.205  1.00  0.00           H  
HETATM   51  H14 UNL     1      10.871  -0.278  -1.389  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.663   0.475  -1.243  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.620   0.835  -1.955  1.00  0.00           H  
HETATM   54  H17 UNL     1       4.950  -2.111  -0.411  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.458  -1.177  -2.511  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.445  -2.013   1.363  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.443  -3.234  -0.561  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.458  -1.244   3.408  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.909  -0.973   3.218  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.263  -0.164  -2.170  1.00  0.00           H  
HETATM   61  H24 UNL     1      -8.649   0.089  -2.441  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   36
CONECT    7    8    8   34
CONECT    8    9   43
CONECT    9   10
CONECT   10   11   11   33
CONECT   11   12   44
CONECT   12   13   31   31
CONECT   13   14
CONECT   14   15   29   45
CONECT   15   16
CONECT   16   17   25   46
CONECT   17   18   47   48
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   49   50
CONECT   22   23   23   24
CONECT   24   51
CONECT   25   26   27   52
CONECT   26   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   33   33   59
CONECT   33   34
CONECT   34   35   35
CONECT   36   37   37   60
CONECT   37   61
END

HMDB0029493
     RDKit          3D
Formononetin 7-(6''-malonylglucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
  -10.9257    0.6722   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3394    1.0994   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    0.9495   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339    1.3515    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727    1.2191    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879    0.6738   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    0.5064   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.8485   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.6876   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    0.2003    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.0382    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -0.4709    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.6380    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -0.3464    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.6189    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    0.3385    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    1.4871    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    1.1349    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533    0.1417    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -0.5245    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -0.1737    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330    0.7449   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    1.6454   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3494    0.6058   -1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -0.0801   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    0.0688   -1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -1.5510   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -1.9646   -1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.6753    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.5552    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.8354    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -0.6893    2.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.1760    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.0096    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -0.3315    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8063    0.2735   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1730    0.4068   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6314   -0.4096   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0432    0.6844   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5488    1.2437   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9672    1.7774    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    1.5401    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.2536   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.3383   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.0777   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -0.5183    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    1.7742    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    2.3531    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559   -1.2330    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5627   -0.1798    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -0.2776   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.4754   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    0.8347   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -2.1115   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.1770   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -2.0130    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -3.2338   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.2435    3.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -0.9728    3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628   -0.1645   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6485    0.0889   -2.4412 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 34  7  1  0
 33 10  1  0
 29 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 21 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 36 60  1  0
 37 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Formononetin 7-O-(6''-malonylglucoside)	HMDB
Formononetin 7-O-glucoside-6''-malonate	HMDB
3-oxo-3-[(3,4,5-Trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoate	Generator

Chemical Formula

C₂₅H₂₄O₁₂

Average Molecular Weight

516.4509

Monoisotopic Molecular Weight

516.126776232

IUPAC Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

Traditional Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

CAS Registry Number

34232-16-1

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O

InChI Identifier

InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)

InChI Key

RDTAGQKYPGLCBK-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
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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: HMDB0029493)
Cytoplasm (HMDB: HMDB0029493)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029493)

Source

Endogenous

Endogenous (HMDB: HMDB0029493)

Plant

Plant (HMDB: HMDB0029493)
Fabaceae (HMDB: HMDB0029493)

Exogenous

Food

Food (HMDB: HMDB0029493)

Pulse

Pea

Chickpea (FooDB: FOOD00047)

Pulses (FooDB: FOOD00867)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029493)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	121.82 m³·mol⁻¹	ChemAxon
Polarizability	50.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	218.573	31661259
DarkChem	[M-H]-	215.531	31661259
DeepCCS	[M+H]+	213.037	30932474
DeepCCS	[M-H]-	210.679	30932474
DeepCCS	[M-2H]-	243.565	30932474
DeepCCS	[M+Na]+	219.644	30932474
AllCCS	[M+H]+	216.5	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	218.1	32859911
AllCCS	[M+Na]+	218.5	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-(6''-malonylglucoside)	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O	5771.4	Standard polar	33892256
Formononetin 7-(6''-malonylglucoside)	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O	4141.9	Standard non polar	33892256
Formononetin 7-(6''-malonylglucoside)	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O	4807.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-(6''-malonylglucoside),1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4529.2	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4584.3	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	4568.3	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4589.4	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4386.1	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	4380.6	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4378.5	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	4453.4	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4479.7	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4449.4	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	4303.6	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4325.8	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4295.3	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4412.2	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4261.2	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4818.2	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4866.0	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	4871.6	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4872.5	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4948.2	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	4933.4	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4938.9	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	5001.4	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	5013.6	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4991.1	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[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)C4O)=CC=C3C2=O)C=C1	5059.1	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	5093.8	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	5057.9	Semi standard non polar	33892256
Formononetin 7-(6''-malonylglucoside),3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	5145.5	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''-malonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-9333500000-c57efcd457e0b204f3b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 7-(6''-malonylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0072-9525417000-928614684c91bda5acbd	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 6V, Positive-QTOF	splash10-014i-0290030000-d317486b73cac242c290	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 6V, Positive-QTOF	splash10-014i-0090020000-87a0cb1abab493c85f9a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 6V, Positive-QTOF	splash10-014i-0090000000-227e7fe04171a434997f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-014i-2080920000-670dc6d8d89519b8ecf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-014i-1090100000-89a6cbc718c1002f8fbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-014i-2390000000-8b0c4b04a7399e2dfdba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-0gc0-9761640000-d64b35fc32fad848d43e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-0gb9-7590300000-8ea4a05023f7e65f1380	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-0159-5490000000-943e37208cd1ae649058	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-014i-0090120000-23f8d64381714d061d12	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-014i-0090000000-bfbf6980bd4079612de6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-01b9-5595200000-a0fc5cb65e88053f9368	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-014i-0090300000-0521367064b2d588a166	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-014i-3091700000-33b09f67dae1da518403	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-014l-4190000000-ba8d7bba7588eaf7b1c5	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

FDB000626

KNApSAcK ID

C00010083

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

131750877

PDB ID

Not Available

ChEBI ID

176205

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.. .

Showing metabocard for Formononetin 7-(6''-malonylglucoside) (HMDB0029493)

MOL for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

3D MOL for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

3D SDF for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

3D-SDF for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

PDB for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

3D PDB for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

SMILES for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

INCHI for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

Structure for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

3D Structure for HMDB0029493 (Formononetin 7-(6''-malonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra