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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:07 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041263

Secondary Accession Numbers

HMDB41263

Metabolite Identification

Common Name

6''-O-Malonyldaidzin

Description

6''-O-Malonyldaidzin belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. 6''-O-Malonyldaidzin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), miso, and soy milk and in a lower concentration in other soy product, soy yogurt, and tofu. 6''-O-Malonyldaidzin has also been detected, but not quantified in, pulses and soy sauce. This could make 6''-O-malonyldaidzin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-O-Malonyldaidzin.

Structure

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

6&quot;-O-Malonyldaidzin
  Mrv1572001071617322D          

 36 39  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
  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
M  END

HMDB0041263
     RDKit          3D
6''-O-Malonyldaidzin
 58 61  0  0  0  0  0  0  0  0999 V2000
  -10.0457   -0.6202    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9304   -0.2086    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3996    0.9311    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -0.3578   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    0.6756    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -0.9104   -1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.6126   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.8291   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.3777   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.5550   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    0.0022   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.0532   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.7177   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.7719   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.1554   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    0.2304   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.8388   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.3986    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -0.3890    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -1.5103    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -1.4258    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -0.2420    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8795   -0.1891    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572    0.8879    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    0.7965    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.0467    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -1.0952    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.5042    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.5750    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.5749   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    2.6720   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.8636    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    1.6324    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.4996    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.4192    0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293    0.9439    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9242   -0.9361   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.0256    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.2690   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    0.4210   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.9785   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    1.1191   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.2345   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.2924   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -2.4614    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -2.3011    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479    0.6873    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    1.8183    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    1.7245    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.5383    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.0989    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    1.9408   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.8145   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.7888    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    2.6007    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -0.7052    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -2.2451    0.3251 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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  9  1  0
 30 13  1  0
 29 16  1  0
 26 20  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 30 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
M  END

6&quot;-O-Malonyldaidzin
  Mrv1572001071617322D          

 36 39  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
  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
M  END
> <DATABASE_ID>
HMDB0041263

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)

> <INCHI_KEY>
MTXMHWSVSZKYBT-UHFFFAOYSA-N

> <FORMULA>
C24H22O12

> <MOLECULAR_WEIGHT>
502.428

> <EXACT_MASS>
502.111126148

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.97288809406357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.7957234743333335

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96295982428704

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37960620279767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025377329

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

> <JCHEM_REFRACTIVITY>
117.34199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041263
     RDKit          3D
6''-O-Malonyldaidzin
 58 61  0  0  0  0  0  0  0  0999 V2000
  -10.0457   -0.6202    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9304   -0.2086    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3996    0.9311    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -0.3578   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    0.6756    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -0.9104   -1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.6126   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.8291   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.3777   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.5550   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    0.0022   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.0532   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.7177   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.7719   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.1554   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    0.2304   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.8388   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.3986    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -0.3890    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -1.5103    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -1.4258    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -0.2420    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8795   -0.1891    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572    0.8879    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    0.7965    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.0467    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -1.0952    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.5042    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.5750    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.5749   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    2.6720   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.8636    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    1.6324    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.4996    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.4192    0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293    0.9439    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9242   -0.9361   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.0256    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.2690   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    0.4210   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.9785   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    1.1191   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.2345   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.2924   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -2.4614    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -2.3011    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479    0.6873    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    1.8183    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    1.7245    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.5383    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.0989    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    1.9408   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.8145   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.7888    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    2.6007    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -0.7052    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -2.2451    0.3251 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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  9  1  0
 30 13  1  0
 29 16  1  0
 26 20  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 30 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
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6&quot;-O-Malonyldaidzin                          
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
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0041263
HETATM    1  O1  UNL     1     -10.046  -0.620   1.496  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.930  -0.209   1.074  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.400   0.931   1.648  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.277  -0.974   0.000  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.977  -0.358  -0.385  1.00  0.00           C  
HETATM    6  O3  UNL     1      -6.584   0.676   0.190  1.00  0.00           O  
HETATM    7  O4  UNL     1      -6.226  -0.910  -1.350  1.00  0.00           O  
HETATM    8  C4  UNL     1      -5.019  -0.613  -1.900  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.747  -0.829  -1.166  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.729  -0.378  -2.001  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.878   0.555  -1.459  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.993   0.002  -0.554  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.377   0.053  -0.555  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.070   0.718  -1.544  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.462   0.772  -1.548  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.182   0.155  -0.553  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.564   0.230  -0.590  1.00  0.00           C  
HETATM   18  O7  UNL     1       5.192   0.839  -1.496  1.00  0.00           O  
HETATM   19  C12 UNL     1       5.254  -0.399   0.422  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.715  -0.389   0.489  1.00  0.00           C  
HETATM   21  C14 UNL     1       7.453  -1.510   0.767  1.00  0.00           C  
HETATM   22  C15 UNL     1       8.831  -1.426   0.813  1.00  0.00           C  
HETATM   23  C16 UNL     1       9.485  -0.242   0.588  1.00  0.00           C  
HETATM   24  O8  UNL     1      10.879  -0.189   0.642  1.00  0.00           O  
HETATM   25  C17 UNL     1       8.757   0.888   0.309  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.390   0.796   0.264  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.503  -1.047   1.382  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.195  -1.095   1.383  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.478  -0.504   0.428  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.108  -0.575   0.459  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.724   1.575  -0.706  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.906   2.672  -0.444  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.120   0.864   0.578  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.953   1.632   1.367  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.627  -0.500   0.240  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.696  -1.419   0.863  1.00  0.00           O  
HETATM   37  H1  UNL     1      -7.829   0.944   2.483  1.00  0.00           H  
HETATM   38  H2  UNL     1      -8.924  -0.936  -0.899  1.00  0.00           H  
HETATM   39  H3  UNL     1      -8.177  -2.026   0.296  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.946  -1.269  -2.846  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.020   0.421  -2.404  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.590  -1.978  -1.221  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.432   1.119  -2.302  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.568   1.235  -2.372  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.006   1.292  -2.322  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.947  -2.461   0.949  1.00  0.00           H  
HETATM   47  H11 UNL     1       9.420  -2.301   1.030  1.00  0.00           H  
HETATM   48  H12 UNL     1      11.348   0.687   0.474  1.00  0.00           H  
HETATM   49  H13 UNL     1       9.232   1.818   0.130  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.844   1.724   0.038  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.092  -1.538   2.177  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.576  -1.099   1.239  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.582   1.941  -1.274  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.278   2.814  -1.219  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.150   0.789   1.157  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.867   2.601   1.155  1.00  0.00           H  
HETATM   57  H21 UNL     1      -4.541  -0.705   0.806  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.760  -2.245   0.325  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   37
CONECT    4    5   38   39
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   40   41
CONECT    9   10   35   42
CONECT   10   11
CONECT   11   12   31   43
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   29
CONECT   17   18   18   19
CONECT   19   20   27   27
CONECT   20   21   21   26
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   25
CONECT   24   48
CONECT   25   26   26   49
CONECT   26   50
CONECT   27   28   51
CONECT   28   29
CONECT   29   30   30
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   35   55
CONECT   34   56
CONECT   35   36   57
CONECT   36   58
END

HMDB0041263
     RDKit          3D
6''-O-Malonyldaidzin
 58 61  0  0  0  0  0  0  0  0999 V2000
  -10.0457   -0.6202    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9304   -0.2086    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3996    0.9311    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -0.3578   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    0.6756    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -0.9104   -1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.6126   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.8291   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.3777   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.5550   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    0.0022   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.0532   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.7177   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.7719   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.1554   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    0.2304   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.8388   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.3986    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -0.3890    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -1.5103    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -1.4258    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -0.2420    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8795   -0.1891    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572    0.8879    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    0.7965    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.0467    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -1.0952    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.5042    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.5750    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.5749   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    2.6720   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.8636    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    1.6324    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.4996    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.4192    0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293    0.9439    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9242   -0.9361   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.0256    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.2690   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    0.4210   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.9785   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    1.1191   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.2345   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.2924   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -2.4614    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -2.3011    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479    0.6873    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    1.8183    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    1.7245    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.5383    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.0989    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    1.9408   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.8145   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.7888    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    2.6007    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -0.7052    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -2.2451    0.3251 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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  9  1  0
 30 13  1  0
 29 16  1  0
 26 20  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 30 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
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₄H₂₂O₁₂

Average Molecular Weight

502.428

Monoisotopic Molecular Weight

502.111126148

IUPAC Name

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

CAS Registry Number

124590-31-4

SMILES

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

InChI Identifier

InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)

InChI Key

MTXMHWSVSZKYBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Pyranone
Monosaccharide
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Furan
Lactone
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041263)
Cytoplasm (HMDB: HMDB0041263)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041263)

Source

Exogenous

Food

Food (HMDB: HMDB0041263)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Indirect biological role

antioxidant (HMDB: HMDB0041263)

Biological role

Antioxidant (HMDB: HMDB0041263)

Nutrient

Nutrient (HMDB: HMDB0041263)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 °C	Not Available
Boiling Point	823.54 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2074 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.943 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	0.8	ALOGPS
logP	0.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	117.34 m³·mol⁻¹	ChemAxon
Polarizability	47.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.286	31661259
DarkChem	[M-H]-	210.048	31661259
DeepCCS	[M+H]+	205.327	30932474
DeepCCS	[M-H]-	202.932	30932474
DeepCCS	[M-2H]-	235.814	30932474
DeepCCS	[M+Na]+	211.24	30932474
AllCCS	[M+H]+	211.4	32859911
AllCCS	[M+H-H2O]+	209.6	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.5	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	209.2	32859911
AllCCS	[M+HCOO]-	210.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Malonyldaidzin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O	5892.0	Standard polar	33892256
6''-O-Malonyldaidzin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O	4028.0	Standard non polar	33892256
6''-O-Malonyldaidzin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O	4841.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Malonyldaidzin,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O	4614.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O	4611.0	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4559.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4583.2	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	4623.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C	4515.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #10	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=C3C2=O)C=C1	4487.0	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4415.2	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #3	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=C3C2=O)C=C1	4466.3	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	4510.8	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4428.2	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,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)C4O)=CC=C3C2=O)C=C1	4475.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	4543.3	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4416.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4431.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4330.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4316.9	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #2	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=C3C2=O)C=C1	4395.1	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #3	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4481.1	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4321.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4329.3	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #6	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=C3C2=O)C=C1	4399.3	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4321.8	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4368.8	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TMS,isomer #9	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=C3C2=O)C=C1	4425.1	Semi standard non polar	33892256
6''-O-Malonyldaidzin,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	4278.8	Semi standard non polar	33892256
6''-O-Malonyldaidzin,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	4307.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,4TMS,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[Si](C)(C)C)=CC=C3C2=O)C=C1	4385.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	4275.1	Semi standard non polar	33892256
6''-O-Malonyldaidzin,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	4301.1	Semi standard non polar	33892256
6''-O-Malonyldaidzin,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	4261.4	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O	4911.2	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O	4889.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4838.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4860.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	4905.9	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5030.0	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #10	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=C3C2=O)C=C1	4990.4	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4953.2	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #3	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=C3C2=O)C=C1	4988.0	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=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	5026.8	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4941.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #6	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=C3C2=O)C=C1	4990.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5050.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4965.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4943.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	5079.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	5082.9	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #2	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=C3C2=O)C=C1	5145.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC=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	5162.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	5096.3	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	5072.7	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #6	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=C3C2=O)C=C1	5135.6	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	5096.1	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC=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	5097.5	Semi standard non polar	33892256
6''-O-Malonyldaidzin,3TBDMS,isomer #9	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=C3C2=O)C=C1	5148.6	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''-O-Malonyldaidzin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9343400000-97477528988a81dddcff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonyldaidzin GC-MS (2 TMS) - 70eV, Positive	splash10-001i-8395067000-babebfebac0c789da6b5	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''-O-Malonyldaidzin 6V, Positive-QTOF	splash10-0a4i-0090010000-a11afdaa1e673b20f802	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 6V, Positive-QTOF	splash10-0a4i-0090010000-4900226133f36dd86f17	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 6V, Positive-QTOF	splash10-0a4i-0090020000-78f15e1e6f485a45dff5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Positive-QTOF	splash10-0a4r-2082910000-5d560489e0332ad867c2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Positive-QTOF	splash10-0a4i-1090100000-9154727af2df073b9058	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Positive-QTOF	splash10-0a6r-3390000000-a0769aacd0f618199325	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Negative-QTOF	splash10-0udi-9761640000-56dbcb2e7347bdee5f68	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Negative-QTOF	splash10-0udi-8491200000-fbb0fcfbee3bb5b4f362	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Negative-QTOF	splash10-0udi-6590000000-dfccb2e26ccce06e6f5e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Negative-QTOF	splash10-0udi-0390400000-f20abd9d2ecf6aeb1adb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Negative-QTOF	splash10-0udi-4092200000-c8a7f9ce4d380ac7490c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Negative-QTOF	splash10-0006-9040000000-7638fd9bf3ec0959fca8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 10V, Positive-QTOF	splash10-0a4i-0090020000-8800a1caf291ecc17883	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 20V, Positive-QTOF	splash10-0a4i-0498100000-4010083b068d644ecb12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonyldaidzin 40V, Positive-QTOF	splash10-0a4i-8293200000-4db16cc25c264a7a3bf1	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

FDB021174

KNApSAcK ID

C00019384

Chemspider ID

Not Available

KEGG Compound ID

C16191

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14500869

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681051

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''-O-Malonyldaidzin (HMDB0041263)

MOL for HMDB0041263 (6''-O-Malonyldaidzin)

3D MOL for HMDB0041263 (6''-O-Malonyldaidzin)

3D SDF for HMDB0041263 (6''-O-Malonyldaidzin)

3D-SDF for HMDB0041263 (6''-O-Malonyldaidzin)

PDB for HMDB0041263 (6''-O-Malonyldaidzin)

3D PDB for HMDB0041263 (6''-O-Malonyldaidzin)

SMILES for HMDB0041263 (6''-O-Malonyldaidzin)

INCHI for HMDB0041263 (6''-O-Malonyldaidzin)

Structure for HMDB0041263 (6''-O-Malonyldaidzin)

3D Structure for HMDB0041263 (6''-O-Malonyldaidzin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra