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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:58 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029529

Secondary Accession Numbers

HMDB29529

Metabolite Identification

Common Name

6''-Malonylgenistin

Description

6''-Malonylgenistin 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. 6''-Malonylgenistin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), yogurt, and soy yogurt and in a lower concentration in other soy product, tofu, and miso. 6''-Malonylgenistin has also been detected, but not quantified in, soy sauce and white lupines (Lupinus albus). This could make 6''-malonylgenistin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-Malonylgenistin.

Structure

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

6&quot;-O-Malonylgenistin
  Mrv1572001071617322D          

 37 40  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  2 37  1  0  0  0  0
M  END

HMDB0029529
     RDKit          3D
6''-Malonylgenistin
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.0574   -4.1227    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -2.9585    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.0811    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -2.5450    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -1.1103    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.4847    0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.4458    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    0.8278    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    1.2926    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.5374    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.2419   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3440   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    0.3264   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    1.2802    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.2697    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    2.2466    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    0.2802   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192    0.2154    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.0825    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -0.7887   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -0.8681    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -2.0464    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -2.0659    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4105   -0.9368    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7768   -0.9636    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763    0.2545    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032    0.2777   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.7148   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -1.6370   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -0.7022   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -0.6643   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.9756   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    1.1275   -2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    2.4013   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    2.6131   -2.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    1.3826   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.2062   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.2305   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -3.1912    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892   -2.6911    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.1363    2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    1.5272    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.3306    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    2.0161    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.0887    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.9860    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.9480    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0939   -3.0045    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0739   -0.8082    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778    1.1420    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159    1.2142   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -2.5074   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -1.4137   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.8484   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    0.1925   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    3.3418   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.7305   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.7437   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -0.5507   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 27 21  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

6&quot;-O-Malonylgenistin
  Mrv1572001071617322D          

 37 40  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029529

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)

> <INCHI_KEY>
FRAUJUKWSKMNJY-UHFFFAOYSA-N

> <FORMULA>
C24H22O13

> <MOLECULAR_WEIGHT>
518.427

> <EXACT_MASS>
518.106040768

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.185156165938935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.1421581526666666

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.27304957098649

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3721433679854553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
119.32289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029529
     RDKit          3D
6''-Malonylgenistin
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.0574   -4.1227    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -2.9585    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.0811    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -2.5450    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -1.1103    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.4847    0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.4458    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    0.8278    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    1.2926    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.5374    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.2419   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3440   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    0.3264   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    1.2802    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.2697    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    2.2466    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    0.2802   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192    0.2154    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.0825    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -0.7887   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -0.8681    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -2.0464    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -2.0659    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4105   -0.9368    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7768   -0.9636    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763    0.2545    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032    0.2777   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.7148   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -1.6370   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -0.7022   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -0.6643   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.9756   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    1.1275   -2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    2.4013   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    2.6131   -2.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    1.3826   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.2062   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.2305   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -3.1912    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892   -2.6911    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.1363    2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    1.5272    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.3306    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    2.0161    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.0887    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.9860    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.9480    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0939   -3.0045    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0739   -0.8082    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778    1.1420    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159    1.2142   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -2.5074   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -1.4137   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.8484   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    0.1925   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    3.3418   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.7305   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.7437   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -0.5507   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 27 21  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6&quot;-O-Malonylgenistin                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -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  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    4   18                                                       
CONECT   18   17    1   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   34                                                       
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   20   33                                                  
CONECT   33   32                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    2                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0029529
HETATM    1  O1  UNL     1       8.057  -4.123   1.076  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.586  -2.959   1.004  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.225  -2.081   0.149  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.415  -2.545   1.785  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.111  -1.110   1.473  1.00  0.00           C  
HETATM    6  O3  UNL     1       6.825  -0.485   0.656  1.00  0.00           O  
HETATM    7  O4  UNL     1       5.073  -0.446   2.051  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.609   0.828   1.910  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.997   1.293   0.658  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.869   0.537   0.325  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.995   1.242  -0.488  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.009   0.344  -0.897  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.323   0.326  -0.602  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.897   1.280   0.206  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.265   1.270   0.514  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.828   2.247   1.336  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.068   0.280  -0.002  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.419   0.215   0.263  1.00  0.00           C  
HETATM   19  O8  UNL     1      -4.954   1.083   1.001  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.201  -0.789  -0.268  1.00  0.00           C  
HETATM   21  C13 UNL     1      -6.640  -0.868   0.007  1.00  0.00           C  
HETATM   22  C14 UNL     1      -7.263  -2.046   0.337  1.00  0.00           C  
HETATM   23  C15 UNL     1      -8.626  -2.066   0.588  1.00  0.00           C  
HETATM   24  C16 UNL     1      -9.411  -0.937   0.522  1.00  0.00           C  
HETATM   25  O9  UNL     1     -10.777  -0.964   0.775  1.00  0.00           O  
HETATM   26  C17 UNL     1      -8.776   0.254   0.187  1.00  0.00           C  
HETATM   27  C18 UNL     1      -7.403   0.278  -0.066  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.570  -1.715  -1.070  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.298  -1.637  -1.309  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.511  -0.702  -0.827  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.171  -0.664  -1.109  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.625   1.976  -1.634  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.573   1.127  -2.746  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.038   2.401  -1.457  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.716   2.613  -2.638  1.00  0.00           O  
HETATM   36  C24 UNL     1       4.815   1.383  -0.579  1.00  0.00           C  
HETATM   37  O13 UNL     1       4.757   0.206  -1.367  1.00  0.00           O  
HETATM   38  H1  UNL     1       9.165  -2.231  -0.195  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.546  -3.191   1.518  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.589  -2.691   2.870  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.921   1.136   2.749  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.507   1.527   2.091  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.592   2.331   0.859  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.545   2.016   0.165  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.357   2.089   0.655  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.265   2.986   1.731  1.00  0.00           H  
HETATM   47  H10 UNL     1      -6.657  -2.948   0.394  1.00  0.00           H  
HETATM   48  H11 UNL     1      -9.094  -3.005   0.846  1.00  0.00           H  
HETATM   49  H12 UNL     1     -11.074  -0.808   1.751  1.00  0.00           H  
HETATM   50  H13 UNL     1      -9.378   1.142   0.133  1.00  0.00           H  
HETATM   51  H14 UNL     1      -6.916   1.214  -0.327  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.206  -2.507  -1.486  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.737  -1.414  -1.741  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.961   2.848  -1.900  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.662   0.193  -2.439  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.062   3.342  -0.872  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.012   1.730  -2.971  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.841   1.744  -0.475  1.00  0.00           H  
HETATM   59  H22 UNL     1       4.381  -0.551  -0.854  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   38
CONECT    4    5   39   40
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   41   42
CONECT    9   10   36   43
CONECT   10   11
CONECT   11   12   32   44
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   45
CONECT   15   16   17   17
CONECT   16   46
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   20   21   28   28
CONECT   21   22   22   27
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   26
CONECT   25   49
CONECT   26   27   27   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   30
CONECT   30   31   31
CONECT   31   53
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   36   56
CONECT   35   57
CONECT   36   37   58
CONECT   37   59
END

HMDB0029529
     RDKit          3D
6''-Malonylgenistin
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.0574   -4.1227    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -2.9585    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.0811    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -2.5450    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -1.1103    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.4847    0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.4458    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    0.8278    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    1.2926    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.5374    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.2419   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3440   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    0.3264   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    1.2802    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.2697    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    2.2466    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    0.2802   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192    0.2154    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.0825    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -0.7887   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -0.8681    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -2.0464    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -2.0659    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4105   -0.9368    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7768   -0.9636    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763    0.2545    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032    0.2777   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.7148   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -1.6370   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -0.7022   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -0.6643   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.9756   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    1.1275   -2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    2.4013   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    2.6131   -2.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    1.3826   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.2062   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.2305   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -3.1912    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892   -2.6911    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.1363    2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    1.5272    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.3306    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    2.0161    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.0887    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.9860    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.9480    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0939   -3.0045    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0739   -0.8082    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778    1.1420    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159    1.2142   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -2.5074   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -1.4137   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.8484   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    0.1925   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    3.3418   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.7305   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.7437   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -0.5507   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 27 21  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₄H₂₂O₁₃

Average Molecular Weight

518.427

Monoisotopic Molecular Weight

518.106040768

IUPAC Name

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

Traditional Name

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

CAS Registry Number

51011-05-3

SMILES

OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)

InChI Key

FRAUJUKWSKMNJY-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
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Oxane
1,3-dicarbonyl compound
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029529)
Cytoplasm (HMDB: HMDB0029529)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029529)

Source

Endogenous

Endogenous (HMDB: HMDB0029529)

Plant

Exogenous

Food

Food (HMDB: HMDB0029529)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Pulse

Other pulse

White lupine (FooDB: FOOD00403)

Process

Not Available

Role

Indirect biological role

antioxidant (HMDB: HMDB0029529)

Biological role

Antioxidant (HMDB: HMDB0029529)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 °C	Not Available
Boiling Point	882.51 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	912.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.668 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.14	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	119.32 m³·mol⁻¹	ChemAxon
Polarizability	49.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.14	30932474
DeepCCS	[M-H]-	206.744	30932474
DeepCCS	[M-2H]-	239.773	30932474
DeepCCS	[M+Na]+	215.053	30932474
AllCCS	[M+H]+	213.4	32859911
AllCCS	[M+H-H2O]+	211.6	32859911
AllCCS	[M+NH4]+	214.9	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	210.4	32859911
AllCCS	[M+Na-2H]-	211.6	32859911
AllCCS	[M+HCOO]-	212.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-Malonylgenistin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O	6369.1	Standard polar	33892256
6''-Malonylgenistin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O	4085.0	Standard non polar	33892256
6''-Malonylgenistin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O	4926.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-Malonylgenistin,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O	4789.3	Semi standard non polar	33892256
6''-Malonylgenistin,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O	4772.6	Semi standard non polar	33892256
6''-Malonylgenistin,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4700.9	Semi standard non polar	33892256
6''-Malonylgenistin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4730.0	Semi standard non polar	33892256
6''-Malonylgenistin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4755.5	Semi standard non polar	33892256
6''-Malonylgenistin,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	4785.6	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C	4686.4	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4520.4	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4545.0	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4583.9	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4614.0	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4587.2	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4659.5	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4559.9	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4580.0	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4633.0	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	4680.1	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4573.6	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4604.9	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4647.4	Semi standard non polar	33892256
6''-Malonylgenistin,2TMS,isomer #9	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	4708.4	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4483.1	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4564.4	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4398.8	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4441.2	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4535.6	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4543.1	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4465.5	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4590.0	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #17	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4402.5	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #18	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4405.9	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #19	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4455.7	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4494.3	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4485.1	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4556.5	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4640.5	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4372.4	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4414.6	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4490.1	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4500.4	Semi standard non polar	33892256
6''-Malonylgenistin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4433.9	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4338.7	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4412.3	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4352.9	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4381.7	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4435.1	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4444.8	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4347.8	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4398.2	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4479.4	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4491.2	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4403.6	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4547.1	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4346.5	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4341.8	Semi standard non polar	33892256
6''-Malonylgenistin,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4405.8	Semi standard non polar	33892256
6''-Malonylgenistin,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4329.2	Semi standard non polar	33892256
6''-Malonylgenistin,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4336.9	Semi standard non polar	33892256
6''-Malonylgenistin,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4395.9	Semi standard non polar	33892256
6''-Malonylgenistin,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4419.3	Semi standard non polar	33892256
6''-Malonylgenistin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4327.7	Semi standard non polar	33892256
6''-Malonylgenistin,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4346.8	Semi standard non polar	33892256
6''-Malonylgenistin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O	5073.3	Semi standard non polar	33892256
6''-Malonylgenistin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O	5053.2	Semi standard non polar	33892256
6''-Malonylgenistin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4988.2	Semi standard non polar	33892256
6''-Malonylgenistin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4974.9	Semi standard non polar	33892256
6''-Malonylgenistin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4997.5	Semi standard non polar	33892256
6''-Malonylgenistin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	5071.0	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5129.5	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	5035.4	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	5056.2	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5057.8	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5070.7	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	5077.1	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	5089.7	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5055.6	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5065.5	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	5089.2	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5126.5	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5050.0	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5061.6	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	5078.5	Semi standard non polar	33892256
6''-Malonylgenistin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5146.6	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5136.4	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	5211.9	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5110.6	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5141.2	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5172.3	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5186.9	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=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)=C3C2=O)C=C1	5178.4	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	5230.1	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	5185.5	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5108.2	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5144.2	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5166.8	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=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)=C3C2=O)C=C1	5173.2	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	5206.7	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5251.7	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5113.6	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5151.8	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5141.9	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5164.9	Semi standard non polar	33892256
6''-Malonylgenistin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=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)=C3C2=O)C=C1	5182.6	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 - 6''-Malonylgenistin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-9231420000-185872bba2b71d7467aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylgenistin GC-MS (2 TMS) - 70eV, Positive	splash10-000b-9611136000-dc39481dfb81cf69ede7	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-Malonylgenistin 6V, Positive-QTOF	splash10-00di-0090020000-33b3c745963752e06bc9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-Malonylgenistin 6V, Positive-QTOF	splash10-00di-0290020000-7d56ba8ce789064d20b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-Malonylgenistin 6V, Positive-QTOF	splash10-00di-0090020000-af1c0fcfe6600962b600	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Positive-QTOF	splash10-00xr-3090560000-5d26a9734130b2b0bac5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Positive-QTOF	splash10-00di-1090100000-fab4ef8e871d5828db26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Positive-QTOF	splash10-00dl-3290000000-422f7342cb8e1e10d44c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Negative-QTOF	splash10-0gc0-9861640000-dc579a176109b43a4f03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Negative-QTOF	splash10-0gb9-7590300000-05d28895ece855e34442	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Negative-QTOF	splash10-014i-5490000000-77c80fef1bd5ed066cb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Positive-QTOF	splash10-01b9-0070290000-778d9767990c94ee266b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Positive-QTOF	splash10-00di-0395700000-c3c19f6fd25f78fe666b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Positive-QTOF	splash10-00di-9281310000-f7a14038cea98b0407df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 10V, Negative-QTOF	splash10-01b9-1050910000-f93e056208c10804b8b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 20V, Negative-QTOF	splash10-014i-3090300000-f184136a7c0325b812bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylgenistin 40V, Negative-QTOF	splash10-00kf-9050000000-40c49d3826633293286c	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

FDB000670

KNApSAcK ID

C00010110

Chemspider ID

Not Available

KEGG Compound ID

C16192

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750882

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681061

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 6''-Malonylgenistin (HMDB0029529)

MOL for HMDB0029529 (6''-Malonylgenistin)

3D MOL for HMDB0029529 (6''-Malonylgenistin)

3D SDF for HMDB0029529 (6''-Malonylgenistin)

3D-SDF for HMDB0029529 (6''-Malonylgenistin)

PDB for HMDB0029529 (6''-Malonylgenistin)

3D PDB for HMDB0029529 (6''-Malonylgenistin)

SMILES for HMDB0029529 (6''-Malonylgenistin)

INCHI for HMDB0029529 (6''-Malonylgenistin)

Structure for HMDB0029529 (6''-Malonylgenistin)

3D Structure for HMDB0029529 (6''-Malonylgenistin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra