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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:07:18 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038776

Secondary Accession Numbers

HMDB38776

Metabolite Identification

Common Name

Medicarpin 3-O-(6'-malonylglucoside)

Description

Medicarpin 3-O-(6'-malonylglucoside) belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, medicarpin 3-O-(6'-malonylglucoside) is considered to be a flavonoid. Medicarpin 3-O-(6'-malonylglucoside) has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make medicarpin 3-O-(6'-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Medicarpin 3-O-(6'-malonylglucoside).

Structure

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


  Mrv0541 05061310392D          

 37 41  0  0  0  0            999 V2000
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    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
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 37 18  1  0  0  0  0
 37 25  1  0  0  0  0
M  END

HMDB0038776
     RDKit          3D
Medicarpin 3-O-(6'-malonylglucoside)
 63 67  0  0  0  0  0  0  0  0999 V2000
  -10.7342   -0.1172   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4573    0.2110   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310392D          

 37 41  0  0  0  0            999 V2000
   -0.9390   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038776

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=C3)C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)

> <INCHI_KEY>
BQAJKXKYTQTBDK-UHFFFAOYSA-N

> <FORMULA>
C25H26O12

> <MOLECULAR_WEIGHT>
518.4667

> <EXACT_MASS>
518.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.57749087888338

> <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-({14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)oxan-2-yl]methoxy}propanoic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.5745091593333334

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.201707345883293

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3995386139230006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64910302537729

> <JCHEM_POLAR_SURFACE_AREA>
170.43999999999997

> <JCHEM_REFRACTIVITY>
120.70109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[3,4,5-trihydroxy-6-({14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)oxan-2-yl]methoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038776
     RDKit          3D
Medicarpin 3-O-(6'-malonylglucoside)
 63 67  0  0  0  0  0  0  0  0999 V2000
  -10.7342   -0.1172   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4573    0.2110   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476    0.0342   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4372   -0.4499    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -0.6218    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -0.3136    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    0.1697   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716    0.3329   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    0.4122   -0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.7287    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.6369    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.7546    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.6317    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.3647    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.2959    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.8026    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -0.6883   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.2532   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.3835   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    0.8432   -1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324    0.0373   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484   -1.1969   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    0.6548   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    0.4414   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568   -0.1783   -3.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    0.9378   -2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.7788    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.9320    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.1255    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.2907    2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.0168    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.2263    2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -0.7052    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.6221    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.7076    0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -1.7397    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.3770    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4694   -0.1310   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7189   -1.1392   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0618    0.5778   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4357   -0.6991    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4116   -1.0048    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751    0.7133   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    1.6864    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    2.7492    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    2.5103    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.7205    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -1.1170   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.2777   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -0.3183   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6128    1.7398   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968    0.1557   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0204    1.9421   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    1.0584    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    2.2803    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.9223    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -1.2810    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -1.9216    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.5875    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -1.6975    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676   -2.3776    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -2.2596    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -0.1640    2.1887 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  8  3  1  0
 37 10  1  0
 37  6  1  0
 34 11  1  0
 31 16  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
 10 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 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
 33 60  1  0
 36 61  1  0
 36 62  1  0
 37 63  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      -1.753  -4.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.512   2.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.589  -0.580   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.052  -0.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.049   2.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.820   0.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.207   0.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.670   0.531   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.977  -0.844   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.822  -2.132   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.742   3.722   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.895   1.059   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.664  -0.404   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.900   1.995   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.825   1.819   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.440  -0.932   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.282   0.795   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.360  -2.044   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    4   11                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   14                                                       
CONECT    6   11   17                                                       
CONECT    7   12   16                                                       
CONECT    8   19   20                                                       
CONECT    9   15   33                                                       
CONECT   10   18   34                                                       
CONECT   11    2    6   32                                                  
CONECT   12    3    7   35                                                  
CONECT   13    4   15   17                                                  
CONECT   14    5   16   24                                                  
CONECT   15    9   13   24                                                  
CONECT   16    7   14   33                                                  
CONECT   17    6   13   36                                                  
CONECT   18   10   21   37                                                  
CONECT   19    8   26   27                                                  
CONECT   20    8   28   34                                                  
CONECT   21   18   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   25   31                                                  
CONECT   24   14   15   36                                                  
CONECT   25   23   35   37                                                  
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32    1   11                                                       
CONECT   33    9   16                                                       
CONECT   34   10   20                                                       
CONECT   35   12   25                                                       
CONECT   36   17   24                                                       
CONECT   37   18   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0038776
HETATM    1  C1  UNL     1     -10.734  -0.117  -1.405  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.457   0.211  -1.918  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.348   0.034  -1.101  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.437  -0.450   0.197  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.336  -0.622   0.999  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.101  -0.314   0.526  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.947   0.170  -0.750  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.072   0.333  -1.535  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.576   0.412  -0.999  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.044   0.729   0.303  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.585   0.637   0.328  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.787   1.755   0.415  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.392   1.632   0.438  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.199   0.365   0.373  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.561   0.296   0.399  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.396  -0.803   0.342  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.191  -0.688  -0.787  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.474  -0.253  -0.514  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.066   0.384  -1.752  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.378   0.843  -1.510  1.00  0.00           O  
HETATM   21  C16 UNL     1       7.432   0.037  -1.134  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.248  -1.197  -0.991  1.00  0.00           O  
HETATM   23  C17 UNL     1       8.759   0.655  -0.909  1.00  0.00           C  
HETATM   24  C18 UNL     1       9.616   0.441  -2.117  1.00  0.00           C  
HETATM   25  O7  UNL     1       9.157  -0.178  -3.097  1.00  0.00           O  
HETATM   26  O8  UNL     1      10.915   0.938  -2.129  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.535   0.779   0.583  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.849   1.932   0.301  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.149   0.125   1.875  1.00  0.00           C  
HETATM   30  O10 UNL     1       5.277  -0.291   2.592  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.218  -1.017   1.589  1.00  0.00           C  
HETATM   32  O11 UNL     1       2.413  -1.226   2.673  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.640  -0.705   0.289  1.00  0.00           C  
HETATM   34  C23 UNL     1      -2.025  -0.622   0.263  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.872  -1.708   0.178  1.00  0.00           O  
HETATM   36  C24 UNL     1      -4.174  -1.740   0.774  1.00  0.00           C  
HETATM   37  C25 UNL     1      -4.707  -0.377   1.102  1.00  0.00           C  
HETATM   38  H1  UNL     1     -11.469  -0.131  -2.237  1.00  0.00           H  
HETATM   39  H2  UNL     1     -10.719  -1.139  -0.942  1.00  0.00           H  
HETATM   40  H3  UNL     1     -11.062   0.578  -0.609  1.00  0.00           H  
HETATM   41  H4  UNL     1      -9.436  -0.699   0.581  1.00  0.00           H  
HETATM   42  H5  UNL     1      -7.412  -1.005   2.023  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.975   0.713  -2.547  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.458   1.686   0.636  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.243   2.749   0.466  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.237   2.510   0.506  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.788  -1.720   0.224  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.078  -1.117  -0.185  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.480   1.278  -2.067  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.031  -0.318  -2.611  1.00  0.00           H  
HETATM   51  H14 UNL     1       8.613   1.740  -0.744  1.00  0.00           H  
HETATM   52  H15 UNL     1       9.197   0.156  -0.017  1.00  0.00           H  
HETATM   53  H16 UNL     1      11.020   1.942  -2.022  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.624   1.058   0.677  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.458   2.280   1.140  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.670   0.922   2.512  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.286  -1.281   2.733  1.00  0.00           H  
HETATM   58  H21 UNL     1       3.841  -1.922   1.414  1.00  0.00           H  
HETATM   59  H22 UNL     1       1.676  -0.588   2.774  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.224  -1.698   0.237  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.868  -2.378   0.213  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.012  -2.260   1.765  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.722  -0.164   2.189  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   37
CONECT    7    8    8    9
CONECT    8   43
CONECT    9   10
CONECT   10   11   37   44
CONECT   11   12   12   34
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15   33
CONECT   15   16
CONECT   16   17   31   47
CONECT   17   18
CONECT   18   19   27   48
CONECT   19   20   49   50
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   51   52
CONECT   24   25   25   26
CONECT   26   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   59
CONECT   33   34   34   60
CONECT   34   35
CONECT   35   36
CONECT   36   37   61   62
CONECT   37   63
END

HMDB0038776
     RDKit          3D
Medicarpin 3-O-(6'-malonylglucoside)
 63 67  0  0  0  0  0  0  0  0999 V2000
  -10.7342   -0.1172   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4573    0.2110   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476    0.0342   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4372   -0.4499    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -0.6218    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -0.3136    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    0.1697   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716    0.3329   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    0.4122   -0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.7287    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.6369    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.7546    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.6317    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.3647    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.2959    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.8026    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -0.6883   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.2532   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.3835   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    0.8432   -1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324    0.0373   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484   -1.1969   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    0.6548   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    0.4414   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568   -0.1783   -3.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    0.9378   -2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.7788    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.9320    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.1255    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.2907    2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.0168    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.2263    2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -0.7052    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.6221    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.7076    0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -1.7397    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.3770    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4694   -0.1310   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7189   -1.1392   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0618    0.5778   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4357   -0.6991    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4116   -1.0048    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751    0.7133   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    1.6864    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    2.7492    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    2.5103    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.7205    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -1.1170   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.2777   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -0.3183   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6128    1.7398   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968    0.1557   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0204    1.9421   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    1.0584    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    2.2803    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.9223    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -1.2810    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -1.9216    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.5875    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -1.6975    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676   -2.3776    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -2.2596    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -0.1640    2.1887 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  8  3  1  0
 37 10  1  0
 37  6  1  0
 34 11  1  0
 31 16  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
 10 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 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
 33 60  1  0
 36 61  1  0
 36 62  1  0
 37 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Medicarpin 3-O-(6'-malonylgluclside)	HMDB

Chemical Formula

C₂₅H₂₆O₁₂

Average Molecular Weight

518.4667

Monoisotopic Molecular Weight

518.142426296

IUPAC Name

3-oxo-3-{[3,4,5-trihydroxy-6-({14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)oxan-2-yl]methoxy}propanoic acid

Traditional Name

3-oxo-3-{[3,4,5-trihydroxy-6-({14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)oxan-2-yl]methoxy}propanoic acid

CAS Registry Number

131653-24-2

SMILES

COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=C3)C1O2

InChI Identifier

InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)

InChI Key

BQAJKXKYTQTBDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
Anisole
Alkyl aryl ether
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070006 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	0.98	ALOGPS
logP	0.57	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.7 m³·mol⁻¹	ChemAxon
Polarizability	50.58 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]+	219.213	31661259
DarkChem	[M-H]-	218.384	31661259
DeepCCS	[M+H]+	210.189	30932474
DeepCCS	[M-H]-	207.831	30932474
DeepCCS	[M-2H]-	241.024	30932474
DeepCCS	[M+Na]+	216.395	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.3	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	214.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.34 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0044 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	79.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2034.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	412.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	502.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	249.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	897.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	503.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1290.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	182.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	103.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medicarpin 3-O-(6'-malonylglucoside)	COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=C3)C1O2	5477.8	Standard polar	33892256
Medicarpin 3-O-(6'-malonylglucoside)	COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=C3)C1O2	4032.9	Standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside)	COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=C3)C1O2	4492.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Medicarpin 3-O-(6'-malonylglucoside),1TMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3OCC21	4248.3	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),1TMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3OCC21	4255.1	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),1TMS,isomer #3	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3OCC21	4272.2	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),1TMS,isomer #4	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3OCC21	4274.4	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3OCC21	4186.0	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3OCC21	4195.7	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TMS,isomer #3	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3OCC21	4185.2	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TMS,isomer #4	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3OCC21	4253.5	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TMS,isomer #5	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3OCC21	4261.7	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TMS,isomer #6	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3OCC21	4250.9	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3OCC21	4164.9	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3OCC21	4170.7	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TMS,isomer #3	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3OCC21	4151.9	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TMS,isomer #4	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3OCC21	4236.9	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),4TMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4113.3	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),1TBDMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3OCC21	4506.9	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),1TBDMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3OCC21	4504.6	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),1TBDMS,isomer #3	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3OCC21	4532.6	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),1TBDMS,isomer #4	COC1=CC=C2C(=C1)OC1C3=CC=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3OCC21	4537.5	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TBDMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4659.9	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TBDMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4667.7	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TBDMS,isomer #3	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4673.1	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TBDMS,isomer #4	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4738.9	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TBDMS,isomer #5	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4737.0	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),2TBDMS,isomer #6	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4730.8	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TBDMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4822.7	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TBDMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4847.8	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TBDMS,isomer #3	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4820.2	Semi standard non polar	33892256
Medicarpin 3-O-(6'-malonylglucoside),3TBDMS,isomer #4	COC1=CC=C2C(=C1)OC1C3=CC=C(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)C=C3OCC21	4898.8	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 - Medicarpin 3-O-(6'-malonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-9342420000-e0ff6da63fdb717361a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-05fs-7645509000-d03812bb87334d33ed87	2017-10-06	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 - Medicarpin 3-O-(6'-malonylglucoside) 10V, Positive-QTOF	splash10-0g4i-2093340000-1933ec0f087adf3e2cbc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 20V, Positive-QTOF	splash10-00di-1090000000-06568fe2ce5cdf1c8a8c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 40V, Positive-QTOF	splash10-0a4r-5690000000-f9d4ec4e003f641f0638	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 10V, Negative-QTOF	splash10-0gc0-9770640000-196200a7c57d89fca24f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 20V, Negative-QTOF	splash10-0uxr-6690300000-dab92fd166909b85e165	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 40V, Negative-QTOF	splash10-0uxr-4390000000-6b570aa2f4cc0e5bf682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 10V, Negative-QTOF	splash10-014i-1090410000-2722f7eed394a6593009	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 20V, Negative-QTOF	splash10-014i-4080900000-c254688db078a78f2956	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 40V, Negative-QTOF	splash10-0udl-7090000000-6625251a5df00ea4b700	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 10V, Positive-QTOF	splash10-00di-0090020000-0ecac06892fbe034219d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 20V, Positive-QTOF	splash10-00di-0090000000-75a9b9c01935a3d385c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicarpin 3-O-(6'-malonylglucoside) 40V, Positive-QTOF	splash10-00yl-7294000000-8042c6ec40ed6cab4fa8	2021-09-25	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

FDB018195

KNApSAcK ID

C00010184

Chemspider ID

24842980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257430

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

Medicarpin 3-O-(6'-malonylglucoside) → Medicocarpin	details

Showing metabocard for Medicarpin 3-O-(6'-malonylglucoside) (HMDB0038776)

MOL for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

3D MOL for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

3D SDF for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

3D-SDF for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

PDB for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

3D PDB for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

SMILES for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

INCHI for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

Structure for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

3D Structure for HMDB0038776 (Medicarpin 3-O-(6'-malonylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions