Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:42 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034694

Secondary Accession Numbers

HMDB34694

Metabolite Identification

Common Name

2'',4'',6''-Triacetylglycitin

Description

2'',4'',6''-Triacetylglycitin 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. 2'',4'',6''-Triacetylglycitin has been detected, but not quantified in, pulses. This could make 2'',4'',6''-triacetylglycitin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'',4'',6''-Triacetylglycitin.

Structure

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


  Mrv0541 05061308012D          

 41 44  0  0  0  0            999 V2000
   -2.8579    4.9500    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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 C   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
    5.0013    3.7125    0.0000 C   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    0.8250    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   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
    3.5724    2.0625    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
    0.7145    2.0625    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
   -1.4289    2.4750    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
   -2.1434    1.2375    0.0000 C   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
   -1.4289    0.8250    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 10  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 13  2  0  0  0  0
 30 14  2  0  0  0  0
 31 15  2  0  0  0  0
 32 17  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 36 12  1  0  0  0  0
 36 13  1  0  0  0  0
 37 11  1  0  0  0  0
 37 20  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 39 15  1  0  0  0  0
 39 27  1  0  0  0  0
 40 22  1  0  0  0  0
 40 28  1  0  0  0  0
 41 23  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0034694
     RDKit          3D
2'',4'',6''-Triacetylglycitin
 69 72  0  0  0  0  0  0  0  0999 V2000
    0.6988    2.1397   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.2115   -1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.4849   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.6975   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0145    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.2266   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.0636   -0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -0.4748    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.2642    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    1.0511    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.3253    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.3157    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853    0.6395   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009   -0.9762    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -1.2796    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -1.3692    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -1.5510    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.9025    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.1052    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -0.4183    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.7025    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.2207    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    0.3900    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    1.1771    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    1.6069    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    0.5374    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    0.6594    3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807   -0.5525    4.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    1.8022    3.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.3217   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    0.6426   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    1.0901   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    1.4358   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    1.1918   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.1244    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -1.9761   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.4434   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.4385   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.4719   -2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -2.3384   -3.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -3.4942   -1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    2.8165   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.8322   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.6864   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.4116   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    1.8948    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    2.3578    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8892    0.7824    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2371   -1.7668    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -2.2994    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -1.9246    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.8259    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.5383   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    2.0414    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    2.1851    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    2.3297    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7489   -0.5854    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.4701    3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   -0.4596    5.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    0.4840   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    2.3928   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030    0.6732   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9845    1.5946   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.2104    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905   -2.9067   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.3624    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.0214   -4.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -3.3519   -4.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.5920   -4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 20  3  1  0
 37 22  1  0
 18  5  2  0
 15  9  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 40 67  1  0
 40 68  1  0
 40 69  1  0
M  END


  Mrv0541 05061308012D          

 41 44  0  0  0  0            999 V2000
   -2.8579    4.9500    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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 C   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
    5.0013    3.7125    0.0000 C   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    0.8250    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   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
    3.5724    2.0625    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
    0.7145    2.0625    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
   -1.4289    2.4750    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
   -2.1434    1.2375    0.0000 C   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
   -1.4289    0.8250    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 10  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 13  2  0  0  0  0
 30 14  2  0  0  0  0
 31 15  2  0  0  0  0
 32 17  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 36 12  1  0  0  0  0
 36 13  1  0  0  0  0
 37 11  1  0  0  0  0
 37 20  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 39 15  1  0  0  0  0
 39 27  1  0  0  0  0
 40 22  1  0  0  0  0
 40 28  1  0  0  0  0
 41 23  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034694

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3

> <INCHI_KEY>
AAOWDCXVOOKARC-UHFFFAOYSA-N

> <FORMULA>
C28H28O13

> <MOLECULAR_WEIGHT>
572.5141

> <EXACT_MASS>
572.152990982

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
56.88413095078904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.6280745833333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.920064168340254

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962760215495344

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708584894686216

> <JCHEM_POLAR_SURFACE_AREA>
173.34999999999997

> <JCHEM_REFRACTIVITY>
135.76409999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034694
     RDKit          3D
2'',4'',6''-Triacetylglycitin
 69 72  0  0  0  0  0  0  0  0999 V2000
    0.6988    2.1397   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.2115   -1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.4849   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.6975   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0145    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.2266   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.0636   -0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -0.4748    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.2642    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    1.0511    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.3253    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.3157    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853    0.6395   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009   -0.9762    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -1.2796    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -1.3692    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -1.5510    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.9025    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.1052    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -0.4183    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.7025    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.2207    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    0.3900    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    1.1771    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    1.6069    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    0.5374    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    0.6594    3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807   -0.5525    4.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    1.8022    3.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.3217   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    0.6426   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    1.0901   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    1.4358   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    1.1918   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.1244    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -1.9761   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.4434   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.4385   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.4719   -2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -2.3384   -3.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -3.4942   -1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    2.8165   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.8322   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.6864   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.4116   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    1.8948    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    2.3578    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8892    0.7824    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2371   -1.7668    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -2.2994    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -1.9246    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.8259    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.5383   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    2.0414    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    2.1851    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    2.3297    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7489   -0.5854    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.4701    3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   -0.4596    5.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    0.4840   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    2.3928   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030    0.6732   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9845    1.5946   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.2104    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905   -2.9067   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.3624    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.0214   -4.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -3.3519   -4.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.5920   -4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 20  3  1  0
 37 22  1  0
 18  5  2  0
 15  9  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 40 67  1  0
 40 68  1  0
 40 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   35                                                            
CONECT    5    7   16                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   17                                                       
CONECT    9   18   21                                                       
CONECT   10   20   22                                                       
CONECT   11   19   37                                                       
CONECT   12   23   36                                                       
CONECT   13    1   29   36                                                  
CONECT   14    2   30   38                                                  
CONECT   15    3   31   39                                                  
CONECT   16    5    6   19                                                  
CONECT   17    7    8   32                                                  
CONECT   18    9   20   24                                                  
CONECT   19   11   16   24                                                  
CONECT   20   10   18   37                                                  
CONECT   21    9   22   35                                                  
CONECT   22   10   21   40                                                  
CONECT   23   12   26   41                                                  
CONECT   24   18   19   33                                                  
CONECT   25   26   27   34                                                  
CONECT   26   23   25   38                                                  
CONECT   27   25   28   39                                                  
CONECT   28   27   40   41                                                  
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35    4   21                                                       
CONECT   36   12   13                                                       
CONECT   37   11   20                                                       
CONECT   38   14   26                                                       
CONECT   39   15   27                                                       
CONECT   40   22   28                                                       
CONECT   41   23   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0034694
HETATM    1  C1  UNL     1       0.699   2.140  -2.133  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.302   1.212  -1.172  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.232   0.485  -0.410  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.581   0.697  -0.622  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.530   0.014   0.094  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.897   0.227  -0.116  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.246   1.064  -0.983  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.824  -0.475   0.619  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.248  -0.264   0.410  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.677   1.051   0.309  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.000   1.325   0.113  1.00  0.00           C  
HETATM   12  C10 UNL     1       9.950   0.316   0.009  1.00  0.00           C  
HETATM   13  O3  UNL     1      11.285   0.640  -0.190  1.00  0.00           O  
HETATM   14  C11 UNL     1       9.501  -0.976   0.112  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.168  -1.280   0.310  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.332  -1.369   1.544  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.050  -1.551   1.724  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.130  -0.903   1.044  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.792  -1.105   1.245  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.786  -0.418   0.525  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.521  -0.703   0.811  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.676  -0.221   0.303  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.436   0.390   1.350  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.439   1.177   0.761  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.448   1.607   1.792  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.085   0.537   2.417  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.050   0.659   3.398  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.681  -0.553   4.012  1.00  0.00           C  
HETATM   29  O8  UNL     1      -6.400   1.802   3.776  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.155   0.322  -0.261  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.529   0.643  -0.349  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.078   1.090  -1.554  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.518   1.436  -1.680  1.00  0.00           C  
HETATM   34  O10 UNL     1      -5.302   1.192  -2.540  1.00  0.00           O  
HETATM   35  C25 UNL     1      -3.932  -1.124   0.127  1.00  0.00           C  
HETATM   36  O11 UNL     1      -4.813  -1.976  -0.535  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.490  -1.443  -0.200  1.00  0.00           C  
HETATM   38  O12 UNL     1      -2.356  -1.438  -1.597  1.00  0.00           O  
HETATM   39  C27 UNL     1      -1.832  -2.472  -2.336  1.00  0.00           C  
HETATM   40  C28 UNL     1      -1.747  -2.338  -3.796  1.00  0.00           C  
HETATM   41  O13 UNL     1      -1.443  -3.494  -1.737  1.00  0.00           O  
HETATM   42  H1  UNL     1      -0.181   2.816  -2.325  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.499   2.832  -1.745  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.074   1.686  -3.068  1.00  0.00           H  
HETATM   45  H4  UNL     1       2.928   1.412  -1.361  1.00  0.00           H  
HETATM   46  H5  UNL     1       6.994   1.895   0.381  1.00  0.00           H  
HETATM   47  H6  UNL     1       9.359   2.358   0.031  1.00  0.00           H  
HETATM   48  H7  UNL     1      11.889   0.782   0.608  1.00  0.00           H  
HETATM   49  H8  UNL     1      10.237  -1.767   0.031  1.00  0.00           H  
HETATM   50  H9  UNL     1       7.807  -2.299   0.393  1.00  0.00           H  
HETATM   51  H10 UNL     1       6.063  -1.925   2.126  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.463  -1.826   1.992  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.641   0.538  -0.484  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.992   2.041   0.227  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.919   2.185   2.600  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.159   2.330   1.347  1.00  0.00           H  
HETATM   57  H16 UNL     1      -7.749  -0.585   3.725  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.155  -1.470   3.736  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.675  -0.460   5.137  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.655   0.484  -1.252  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.548   2.393  -2.274  1.00  0.00           H  
HETATM   62  H21 UNL     1      -8.003   0.673  -2.314  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.985   1.595  -0.708  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.105  -1.210   1.232  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.491  -2.907  -0.327  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.135  -2.362   0.282  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.761  -2.021  -4.165  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.980  -3.352  -4.232  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.480  -1.592  -4.186  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   45
CONECT    5    6   18   18
CONECT    6    7    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   46
CONECT   11   12   12   47
CONECT   12   13   14
CONECT   13   48
CONECT   14   15   15   49
CONECT   15   50
CONECT   16   17   51
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   52
CONECT   20   21
CONECT   21   22
CONECT   22   23   37   53
CONECT   23   24
CONECT   24   25   30   54
CONECT   25   26   55   56
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   57   58   59
CONECT   30   31   35   60
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   61   62   63
CONECT   35   36   37   64
CONECT   36   65
CONECT   37   38   66
CONECT   38   39
CONECT   39   40   41   41
CONECT   40   67   68   69
END

HMDB0034694
     RDKit          3D
2'',4'',6''-Triacetylglycitin
 69 72  0  0  0  0  0  0  0  0999 V2000
    0.6988    2.1397   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.2115   -1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.4849   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.6975   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0145    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.2266   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.0636   -0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -0.4748    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.2642    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    1.0511    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.3253    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.3157    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853    0.6395   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009   -0.9762    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -1.2796    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -1.3692    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -1.5510    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.9025    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.1052    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -0.4183    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.7025    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.2207    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    0.3900    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    1.1771    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    1.6069    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    0.5374    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    0.6594    3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807   -0.5525    4.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    1.8022    3.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.3217   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    0.6426   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    1.0901   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    1.4358   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    1.1918   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.1244    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -1.9761   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.4434   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.4385   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.4719   -2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -2.3384   -3.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -3.4942   -1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    2.8165   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.8322   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.6864   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.4116   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    1.8948    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    2.3578    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8892    0.7824    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2371   -1.7668    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -2.2994    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -1.9246    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.8259    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.5383   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    2.0414    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    2.1851    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    2.3297    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7489   -0.5854    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.4701    3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   -0.4596    5.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    0.4840   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    2.3928   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030    0.6732   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9845    1.5946   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.2104    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905   -2.9067   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.3624    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.0214   -4.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -3.3519   -4.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.5920   -4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 20  3  1  0
 37 22  1  0
 18  5  2  0
 15  9  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 40 67  1  0
 40 68  1  0
 40 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3,5-Bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₈H₂₈O₁₃

Average Molecular Weight

572.5141

Monoisotopic Molecular Weight

572.152990982

IUPAC Name

[3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3

InChI Key

AAOWDCXVOOKARC-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
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Anisole
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034694)

Cellular substructure

Membrane (HMDB: HMDB0034694)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034694)

Source

Exogenous

Food

Food (HMDB: HMDB0034694)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034694)
Fabaceae (HMDB: HMDB0034694)

Not Available

Nutrient (HMDB: HMDB0034694)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	2.75	ALOGPS
logP	1.63	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	173.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.76 m³·mol⁻¹	ChemAxon
Polarizability	56.88 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]+	228.158	31661259
DarkChem	[M-H]-	226.802	31661259
DeepCCS	[M+H]+	225.302	30932474
DeepCCS	[M-H]-	223.131	30932474
DeepCCS	[M-2H]-	256.372	30932474
DeepCCS	[M+Na]+	231.215	30932474
AllCCS	[M+H]+	229.4	32859911
AllCCS	[M+H-H2O]+	227.9	32859911
AllCCS	[M+NH4]+	230.7	32859911
AllCCS	[M+Na]+	231.1	32859911
AllCCS	[M-H]-	227.5	32859911
AllCCS	[M+Na-2H]-	229.3	32859911
AllCCS	[M+HCOO]-	231.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'',4'',6''-Triacetylglycitin	COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1	5816.5	Standard polar	33892256
2'',4'',6''-Triacetylglycitin	COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1	3876.2	Standard non polar	33892256
2'',4'',6''-Triacetylglycitin	COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1	4665.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'',4'',6''-Triacetylglycitin,1TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(COC(C)=O)C(OC(C)=O)C(O[Si](C)(C)C)C1OC(C)=O)OC=C(C1=CC=C(O)C=C1)C2=O	4259.4	Semi standard non polar	33892256
2'',4'',6''-Triacetylglycitin,1TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1OC(C)=O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4257.8	Semi standard non polar	33892256
2'',4'',6''-Triacetylglycitin,2TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(COC(C)=O)C(OC(C)=O)C(O[Si](C)(C)C)C1OC(C)=O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4173.6	Semi standard non polar	33892256
2'',4'',6''-Triacetylglycitin,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC1OC(COC(C)=O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O)OC=C(C1=CC=C(O)C=C1)C2=O	4484.0	Semi standard non polar	33892256
2'',4'',6''-Triacetylglycitin,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1OC(C)=O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4469.4	Semi standard non polar	33892256
2'',4'',6''-Triacetylglycitin,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC1OC(COC(C)=O)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4617.2	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 - 2'',4'',6''-Triacetylglycitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2120390000-21b7418cc739e7340a0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',4'',6''-Triacetylglycitin GC-MS (1 TMS) - 70eV, Positive	splash10-0080-4121094000-5dd726492307b27b3d4a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',4'',6''-Triacetylglycitin GC-MS ("2'',4'',6''-Triacetylglycitin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',4'',6''-Triacetylglycitin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',4'',6''-Triacetylglycitin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',4'',6''-Triacetylglycitin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',4'',6''-Triacetylglycitin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',4'',6''-Triacetylglycitin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 10V, Positive-QTOF	splash10-01p9-1070290000-b18f51cd2dae5dc88434	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 20V, Positive-QTOF	splash10-000i-0090110000-f14d53aa80e4f2cf79e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 40V, Positive-QTOF	splash10-00kr-1090100000-203b5211da63899b2c50	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 10V, Negative-QTOF	splash10-0ae9-7141090000-442968940c3742a8a79e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 20V, Negative-QTOF	splash10-0a59-9060130000-d2060806b8a4bc7e0f00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 40V, Negative-QTOF	splash10-0api-7090000000-1c9bdabfe8dcf89e355f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 10V, Negative-QTOF	splash10-00di-1000190000-cf34825f9f223e3cc169	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 20V, Negative-QTOF	splash10-0a4i-9010220000-ecc8fef49746dd81f963	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 40V, Negative-QTOF	splash10-0ar3-9040060000-02fbfb757570df52bcc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 10V, Positive-QTOF	splash10-00ei-0030090000-02a91c5d2a365a0d1bfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 20V, Positive-QTOF	splash10-0080-1070980000-391a4cd649eeaef9a892	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',4'',6''-Triacetylglycitin 40V, Positive-QTOF	splash10-003u-5592470000-d646be012c565c95aaa7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB013224

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751611

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2'',4'',6''-Triacetylglycitin (HMDB0034694)

MOL for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

3D MOL for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

3D SDF for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

3D-SDF for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

PDB for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

3D PDB for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

SMILES for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

INCHI for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

Structure for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

3D Structure for HMDB0034694 (2'',4'',6''-Triacetylglycitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra