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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:47 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040604

Secondary Accession Numbers

HMDB40604

Metabolite Identification

Common Name

Cicerin 7-(6-malonylglucoside)

Description

Cicerin 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. Cicerin 7-(6-malonylglucoside) has been detected, but not quantified in, pulses. This could make cicerin 7-(6-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cicerin 7-(6-malonylglucoside).

Structure

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


  Mrv0541 05061311582D          

 41 45  0  0  0  0            999 V2000
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M  END

HMDB0040604
     RDKit          3D
Cicerin 7-(6-malonylglucoside)
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M  END


  Mrv0541 05061311582D          

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 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21 13  2  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  0  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 22  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35  1  1  0  0  0  0
 35 14  1  0  0  0  0
 36  7  1  0  0  0  0
 36 17  1  0  0  0  0
 37  8  1  0  0  0  0
 37 20  1  0  0  0  0
 38  9  1  0  0  0  0
 38 15  1  0  0  0  0
 39  9  1  0  0  0  0
 39 16  1  0  0  0  0
 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040604

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)

> <INCHI_KEY>
LTKZEZHCMRVAQG-UHFFFAOYSA-N

> <FORMULA>
C26H26O15

> <MOLECULAR_WEIGHT>
578.4756

> <EXACT_MASS>
578.127170162

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
53.872089827993975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.5620714006666672

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.816347070075706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.372531293079805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030254425123

> <JCHEM_POLAR_SURFACE_AREA>
216.9699999999999

> <JCHEM_REFRACTIVITY>
129.56569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040604
     RDKit          3D
Cicerin 7-(6-malonylglucoside)
 67 71  0  0  0  0  0  0  0  0999 V2000
   -6.3582    1.1525   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.7110   -1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960    0.6855   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948    1.0878    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1828    1.0553    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358    0.6070    2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378    0.2077    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.2309    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.1968    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.7283    1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.9175    1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -0.2775    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.5464    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.0979   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -0.1680   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.0845   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.3656    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    0.4456   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    1.3987   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    0.9791    0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    0.2761    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856   -0.1788   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   -0.0368    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -1.4770    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173   -2.3566    1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754   -1.8619    3.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.3329   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    0.0124   -2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -1.8218   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.0438   -0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -2.1083   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -2.0489   -2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.0536   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.3716   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    2.3164   -1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735    0.6894   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    0.9559    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    2.0950   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2812    0.6951    3.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6372    0.7229    3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    1.4067    1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933    2.0357   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    1.4114   -3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    0.3316   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1856    1.4390   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.1437    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -0.9911   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.0350    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -1.7324    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.3012    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.6101    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.1241   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.1372   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    2.1471    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886    0.5763    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    0.2538    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -1.8972    3.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.1847   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    0.9987   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -2.4058   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -2.8688   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -3.1220   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.8779   -3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.5775   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    2.6753   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940    1.2583    3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9224   -0.3236    2.8274 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  1  0
 11 12  1  0
 12 13  2  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  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 14 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  6 39  1  0
 39 40  1  0
 40 41  1  0
  8  3  1  0
 37  9  1  0
 41  5  1  0
 36 12  1  0
 31 16  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
 40 66  1  0
 40 67  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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.187   8.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.656   8.436   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.814   7.190   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   35                                                            
CONECT    2   10   13                                                       
CONECT    3   10   17                                                       
CONECT    4   11   15                                                       
CONECT    5   14   16                                                       
CONECT    6   19   20                                                       
CONECT    7   12   36                                                       
CONECT    8   18   37                                                       
CONECT    9   38   39                                                       
CONECT   10    2    3   40                                                  
CONECT   11    4   12   14                                                  
CONECT   12    7   11   22                                                  
CONECT   13    2   21   27                                                  
CONECT   14    5   11   35                                                  
CONECT   15    4   16   38                                                  
CONECT   16    5   15   39                                                  
CONECT   17    3   21   36                                                  
CONECT   18    8   23   41                                                  
CONECT   19    6   28   29                                                  
CONECT   20    6   30   37                                                  
CONECT   21   13   17   22                                                  
CONECT   22   12   21   31                                                  
CONECT   23   18   24   32                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   40   41                                                  
CONECT   27   13                                                            
CONECT   28   19                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35    1   14                                                       
CONECT   36    7   17                                                       
CONECT   37    8   20                                                       
CONECT   38    9   15                                                       
CONECT   39    9   16                                                       
CONECT   40   10   26                                                       
CONECT   41   18   26                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0040604
HETATM    1  C1  UNL     1      -6.358   1.152  -2.545  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.695   0.711  -1.387  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.296   0.686  -0.134  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.595   1.088   0.077  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.183   1.055   1.341  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.436   0.607   2.410  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.138   0.208   2.183  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.544   0.231   0.949  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.151  -0.197   0.679  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.435  -0.728   1.870  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.074  -0.917   1.577  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.370  -0.277   0.576  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.036  -0.546   0.286  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.650   0.098  -0.715  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.991  -0.168  -1.017  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.822  -1.084  -0.380  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.910  -0.366   0.129  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.459   0.446  -0.903  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.413   1.399  -0.265  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.415   0.979   0.534  1.00  0.00           O  
HETATM   21  C16 UNL     1       7.529   0.276   0.405  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.886  -0.179  -0.695  1.00  0.00           O  
HETATM   23  C17 UNL     1       8.458  -0.037   1.569  1.00  0.00           C  
HETATM   24  C18 UNL     1       8.350  -1.477   1.933  1.00  0.00           C  
HETATM   25  O7  UNL     1       8.417  -2.357   1.041  1.00  0.00           O  
HETATM   26  O8  UNL     1       8.175  -1.862   3.248  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.816  -0.333  -2.082  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.921   0.012  -2.817  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.770  -1.822  -1.700  1.00  0.00           C  
HETATM   30  O10 UNL     1       5.499  -2.044  -0.564  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.294  -2.108  -1.383  1.00  0.00           C  
HETATM   32  O11 UNL     1       2.495  -2.049  -2.498  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.018   1.054  -1.463  1.00  0.00           C  
HETATM   34  C23 UNL     1      -1.363   1.372  -1.220  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.998   2.316  -1.974  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.973   0.689  -0.211  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.390   0.956   0.116  1.00  0.00           C  
HETATM   38  O13 UNL     1      -3.879   2.095  -0.083  1.00  0.00           O  
HETATM   39  O14 UNL     1      -8.281   0.695   3.512  1.00  0.00           O  
HETATM   40  C26 UNL     1      -9.637   0.723   3.057  1.00  0.00           C  
HETATM   41  O15 UNL     1      -9.469   1.407   1.800  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.993   2.036  -2.358  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.610   1.411  -3.331  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.031   0.332  -2.891  1.00  0.00           H  
HETATM   45  H4  UNL     1      -8.186   1.439  -0.743  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.541  -0.144   3.015  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.188  -0.991  -0.102  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.506  -0.035   2.751  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.856  -1.732   2.164  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.462  -1.301   0.886  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.371  -1.610   0.490  1.00  0.00           H  
HETATM   52  H11 UNL     1       3.538   1.124  -1.177  1.00  0.00           H  
HETATM   53  H12 UNL     1       5.801   2.137  -1.076  1.00  0.00           H  
HETATM   54  H13 UNL     1       4.792   2.147   0.369  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.089   0.576   2.414  1.00  0.00           H  
HETATM   56  H15 UNL     1       9.473   0.254   1.217  1.00  0.00           H  
HETATM   57  H16 UNL     1       8.866  -1.897   3.971  1.00  0.00           H  
HETATM   58  H17 UNL     1       3.952  -0.185  -2.846  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.920   0.999  -2.897  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.104  -2.406  -2.581  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.066  -2.869  -0.595  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.222  -3.122  -0.929  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.941  -1.878  -3.341  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.478   1.578  -2.249  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.897   2.675  -1.986  1.00  0.00           H  
HETATM   66  H25 UNL     1     -10.294   1.258   3.740  1.00  0.00           H  
HETATM   67  H26 UNL     1      -9.922  -0.324   2.827  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   45
CONECT    5    6    6   41
CONECT    6    7   39
CONECT    7    8    8   46
CONECT    8    9
CONECT    9   10   37   47
CONECT   10   11   48   49
CONECT   11   12
CONECT   12   13   13   36
CONECT   13   14   50
CONECT   14   15   33   33
CONECT   15   16
CONECT   16   17   31   51
CONECT   17   18
CONECT   18   19   27   52
CONECT   19   20   53   54
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   55   56
CONECT   24   25   25   26
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   31   60
CONECT   30   61
CONECT   31   32   62
CONECT   32   63
CONECT   33   34   64
CONECT   34   35   36   36
CONECT   35   65
CONECT   36   37
CONECT   37   38   38
CONECT   39   40
CONECT   40   41   66   67
END

HMDB0040604
     RDKit          3D
Cicerin 7-(6-malonylglucoside)
 67 71  0  0  0  0  0  0  0  0999 V2000
   -6.3582    1.1525   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.7110   -1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960    0.6855   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948    1.0878    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1828    1.0553    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358    0.6070    2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378    0.2077    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.2309    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.1968    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.7283    1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.9175    1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -0.2775    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.5464    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.0979   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -0.1680   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.0845   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.3656    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    0.4456   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    1.3987   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    0.9791    0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    0.2761    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856   -0.1788   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   -0.0368    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -1.4770    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173   -2.3566    1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754   -1.8619    3.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.3329   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    0.0124   -2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -1.8218   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.0438   -0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -2.1083   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -2.0489   -2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.0536   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.3716   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    2.3164   -1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735    0.6894   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    0.9559    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    2.0950   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2812    0.6951    3.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6372    0.7229    3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    1.4067    1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933    2.0357   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    1.4114   -3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    0.3316   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1856    1.4390   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.1437    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -0.9911   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.0350    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -1.7324    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.3012    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.6101    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.1241   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.1372   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    2.1471    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886    0.5763    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    0.2538    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -1.8972    3.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.1847   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    0.9987   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -2.4058   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -2.8688   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -3.1220   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.8779   -3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.5775   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    2.6753   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2940    1.2583    3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9224   -0.3236    2.8274 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  1  0
 11 12  1  0
 12 13  2  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  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 14 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  6 39  1  0
 39 40  1  0
 40 41  1  0
  8  3  1  0
 37  9  1  0
 41  5  1  0
 36 12  1  0
 31 16  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
 40 66  1  0
 40 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-oxo-3-[(3,4,5-Trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoate	Generator

Chemical Formula

C₂₆H₂₆O₁₅

Average Molecular Weight

578.4756

Monoisotopic Molecular Weight

578.127170162

IUPAC Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

Traditional Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

CAS Registry Number

146367-93-3

SMILES

COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)

InChI Key

LTKZEZHCMRVAQG-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
2p-methoxyisoflavonoid-skeleton
Isoflavanol
Isoflavanone
Hydroxyisoflavonoid
Isoflavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Aryl ketone
Aryl alkyl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
1,3-dicarbonyl compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040604)
Cytoplasm (HMDB: HMDB0040604)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040604)

Source

Exogenous

Food

Food (HMDB: HMDB0040604)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0040604)
Fabaceae (HMDB: HMDB0040604)

Not Available

Nutrient (HMDB: HMDB0040604)

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	0.74 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.56	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	216.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.57 m³·mol⁻¹	ChemAxon
Polarizability	53.87 Å³	ChemAxon
Number of Rings	5	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]+	227.833	31661259
DarkChem	[M-H]-	224.904	31661259
DeepCCS	[M+H]+	214.224	30932474
DeepCCS	[M-H]-	211.828	30932474
DeepCCS	[M-2H]-	244.711	30932474
DeepCCS	[M+Na]+	220.349	30932474
AllCCS	[M+H]+	224.9	32859911
AllCCS	[M+H-H2O]+	223.6	32859911
AllCCS	[M+NH4]+	226.1	32859911
AllCCS	[M+Na]+	226.5	32859911
AllCCS	[M-H]-	221.5	32859911
AllCCS	[M+Na-2H]-	223.3	32859911
AllCCS	[M+HCOO]-	225.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cicerin 7-(6-malonylglucoside)	COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O	5910.1	Standard polar	33892256
Cicerin 7-(6-malonylglucoside)	COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O	4309.6	Standard non polar	33892256
Cicerin 7-(6-malonylglucoside)	COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O	4999.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cicerin 7-(6-malonylglucoside),1TMS,isomer #1	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C1=O)OCO2	4648.7	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TMS,isomer #2	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C1=O)OCO2	4694.6	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TMS,isomer #3	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C1=O)OCO2	4723.8	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TMS,isomer #4	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C1=O)OCO2	4716.3	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TMS,isomer #5	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4716.4	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #1	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C1=O)OCO2	4542.3	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #10	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4649.1	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #2	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C1=O)OCO2	4540.8	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #3	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C1=O)OCO2	4561.7	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #4	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4582.9	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #5	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C1=O)OCO2	4659.3	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #6	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C1=O)OCO2	4664.9	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #7	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4634.4	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #8	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C1=O)OCO2	4653.1	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TMS,isomer #9	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4631.2	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #1	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	4478.2	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #10	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4580.2	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #2	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	4494.7	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #3	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4483.5	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #4	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	4472.2	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #5	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4478.0	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #6	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4485.8	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #7	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	4601.3	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #8	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4577.5	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),3TMS,isomer #9	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C1=O)OCO2	4599.6	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),4TMS,isomer #1	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	4431.9	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),4TMS,isomer #2	COC1=CC2=C(C=C1C1COC3=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(O[Si](C)(C)C)=C3C1=O)OCO2	4421.8	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),4TMS,isomer #3	COC1=CC2=C(C=C1C1COC3=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(O[Si](C)(C)C)=C3C1=O)OCO2	4436.4	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),4TMS,isomer #4	COC1=CC2=C(C=C1C1COC3=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(O[Si](C)(C)C)=C3C1=O)OCO2	4414.8	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),4TMS,isomer #5	COC1=CC2=C(C=C1C1COC3=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(O[Si](C)(C)C)=C3C1=O)OCO2	4529.9	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TBDMS,isomer #1	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C1=O)OCO2	4910.5	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TBDMS,isomer #2	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C1=O)OCO2	4945.0	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TBDMS,isomer #3	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C1=O)OCO2	4973.2	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TBDMS,isomer #4	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C1=O)OCO2	4973.8	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),1TBDMS,isomer #5	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1=O)OCO2	4972.1	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #1	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	5012.4	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #10	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C1=O)OCO2	5100.7	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #2	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	5009.3	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #3	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	5030.4	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #4	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1=O)OCO2	5058.9	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #5	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	5106.0	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #6	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	5116.3	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #7	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1=O)OCO2	5084.6	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #8	COC1=CC2=C(C=C1C1COC3=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(O)=C3C1=O)OCO2	5102.7	Semi standard non polar	33892256
Cicerin 7-(6-malonylglucoside),2TBDMS,isomer #9	COC1=CC2=C(C=C1C1COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C1=O)OCO2	5091.8	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 - Cicerin 7-(6-malonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-9421430000-fed6427e346b2824b524	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-052r-9543507000-e687b11e2a5f5d030cc9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS ("Cicerin 7-(6-malonylglucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicerin 7-(6-malonylglucoside) GC-MS (TMS_3_8) - 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 - Cicerin 7-(6-malonylglucoside) 10V, Positive-QTOF	splash10-03gi-3207290000-2d464374eaf233c219be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 20V, Positive-QTOF	splash10-001i-1219010000-4c3f828737529990a8c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 40V, Positive-QTOF	splash10-005c-3913000000-169fbb82a2c0e67ef80a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 10V, Negative-QTOF	splash10-0ke9-6605290000-d1dc955e749c672d7074	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 20V, Negative-QTOF	splash10-0zi0-8918130000-69e4d4757f18c84024f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 40V, Negative-QTOF	splash10-0ufr-5926000000-1e86bfb5c9f0da255352	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 10V, Negative-QTOF	splash10-005c-0001590000-785b29d047a95d23be46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 20V, Negative-QTOF	splash10-057i-6338690000-d6772312704cdc1f293f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 40V, Negative-QTOF	splash10-004j-4269010000-f63c23866db5c6daeb87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 10V, Positive-QTOF	splash10-001i-0009140000-82639d000d3ccc0e66c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 20V, Positive-QTOF	splash10-001i-0609000000-2dfa040f69a955e9e655	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicerin 7-(6-malonylglucoside) 40V, Positive-QTOF	splash10-00ai-4917100000-6a43b35ab1487b287b38	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

FDB020394

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

74413691

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.. .

Showing metabocard for Cicerin 7-(6-malonylglucoside) (HMDB0040604)

MOL for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

3D MOL for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

3D SDF for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

3D-SDF for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

PDB for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

3D PDB for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

SMILES for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

INCHI for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

Structure for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

3D Structure for HMDB0040604 (Cicerin 7-(6-malonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra