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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:46:36 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041127

Secondary Accession Numbers

HMDB41127

Metabolite Identification

Common Name

1,2,2'-Trisinapoylgentiobioside

Description

1,2,2'-Trisinapoylgentiobioside belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1,2,2'-Trisinapoylgentiobioside is found, on average, in the highest concentration within broccolis (Brassica oleracea var. italica). 1,2,2'-Trisinapoylgentiobioside has also been detected, but not quantified in, brassicas. This could make 1,2,2'-trisinapoylgentiobioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,2'-Trisinapoylgentiobioside.

Structure

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


  Mrv0541 05061312242D          

 68 72  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    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
    4.2868   -1.6500    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    5.0013   -1.2375    0.0000 O   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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 21  7  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 24  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  2  0  0  0  0
 36 27  1  0  0  0  0
 37 28  2  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  1  0  0  0  0
 46 19  1  0  0  0  0
 47 32  2  0  0  0  0
 48 33  2  0  0  0  0
 49 34  2  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 37  1  0  0  0  0
 53 38  1  0  0  0  0
 54 39  1  0  0  0  0
 55 40  1  0  0  0  0
 56 41  1  0  0  0  0
 57  1  1  0  0  0  0
 57 24  1  0  0  0  0
 58  2  1  0  0  0  0
 58 25  1  0  0  0  0
 59  3  1  0  0  0  0
 59 26  1  0  0  0  0
 60  4  1  0  0  0  0
 60 27  1  0  0  0  0
 61  5  1  0  0  0  0
 61 28  1  0  0  0  0
 62  6  1  0  0  0  0
 62 29  1  0  0  0  0
 63 20  1  0  0  0  0
 63 44  1  0  0  0  0
 64 30  1  0  0  0  0
 64 44  1  0  0  0  0
 65 31  1  0  0  0  0
 65 45  1  0  0  0  0
 66 32  1  0  0  0  0
 66 42  1  0  0  0  0
 67 33  1  0  0  0  0
 67 43  1  0  0  0  0
 68 34  1  0  0  0  0
 68 45  1  0  0  0  0
M  END

HMDB0041127
     RDKit          3D
1,2,2'-Trisinapoylgentiobioside
120124  0  0  0  0  0  0  0  0999 V2000
    0.3130   10.0264   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    9.5127   -2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    8.5507   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    7.2964   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    6.3182   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    4.9752   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.5374   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    3.1700   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.7705   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    2.2805    0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    0.9536    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    0.0862   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -1.2071   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.1763   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -1.9839   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -2.1368   -3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.9265   -3.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.4302   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    0.6470   -4.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.5720   -4.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -1.4215   -3.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -1.1264   -3.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.8730   -3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -3.5075   -2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -3.1303   -4.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -4.3741   -3.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -5.6394   -3.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -5.9995   -5.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -6.6829   -2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -6.3523   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -7.2330   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -6.7714    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -7.6154    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -7.0831    2.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -5.7057    2.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -8.9904    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -9.8504    2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -9.4493    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349  -10.8262   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273  -11.3387   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -8.6002   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -1.6390    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -2.8160    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -0.6332    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.4773    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    0.7718    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.5779    2.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    0.8625    3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    1.3027    4.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.6386    4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    0.2919    3.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    0.0362    4.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.2983    5.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -0.4391    5.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -0.7849    7.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -1.0649    8.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812   -0.2460    5.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -0.3799    5.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133    0.0883    3.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354    0.2827    2.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    0.6411    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.2125    3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    6.6135   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    7.8334   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    8.1526   -1.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    7.3308   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    8.8091   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   10.0383   -2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   10.4411   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   10.9119   -3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    9.3478   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    7.1202   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    4.3054   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    5.1872   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    0.8523    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -1.3118   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -3.2157   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -2.2169   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -2.3841   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.1481   -2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.3249   -5.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    1.1715   -5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.3564   -3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.2040   -4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -0.2627   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -3.4325   -4.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -4.4705   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312242D          

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M  END
> <DATABASE_ID>
HMDB0041127

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+

> <INCHI_KEY>
HVHNDGOZMSAQDC-SRDSWEMOSA-N

> <FORMULA>
C45H52O23

> <MOLECULAR_WEIGHT>
960.8806

> <EXACT_MASS>
960.28993797

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
96.48824903266336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.541573731333332

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.288368276343801

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.811359787913212

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

> <JCHEM_POLAR_SURFACE_AREA>
323.81000000000006

> <JCHEM_REFRACTIVITY>
231.7617000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041127
     RDKit          3D
1,2,2'-Trisinapoylgentiobioside
120124  0  0  0  0  0  0  0  0999 V2000
    0.3130   10.0264   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7129    8.5507   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    7.2964   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    6.3182   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    4.9752   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.5374   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    3.1700   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.7705   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5311    0.0862   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
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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       4.001 -11.550   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
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HETATM    8  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
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HETATM   58  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
CONECT    1   57                                                            
CONECT    2   58                                                            
CONECT    3   59                                                            
CONECT    4   60                                                            
CONECT    5   61                                                            
CONECT    6   62                                                            
CONECT    7   10   21                                                       
CONECT    8   11   22                                                       
CONECT    9   12   23                                                       
CONECT   10    7   32                                                       
CONECT   11    8   33                                                       
CONECT   12    9   34                                                       
CONECT   13   21   24                                                       
CONECT   14   21   25                                                       
CONECT   15   22   26                                                       
CONECT   16   22   27                                                       
CONECT   17   23   28                                                       
CONECT   18   23   29                                                       
CONECT   19   30   46                                                       
CONECT   20   31   63                                                       
CONECT   21    7   13   14                                                  
CONECT   22    8   15   16                                                  
CONECT   23    9   17   18                                                  
CONECT   24   13   35   57                                                  
CONECT   25   14   35   58                                                  
CONECT   26   15   36   59                                                  
CONECT   27   16   36   60                                                  
CONECT   28   17   37   61                                                  
CONECT   29   18   37   62                                                  
CONECT   30   19   38   64                                                  
CONECT   31   20   39   65                                                  
CONECT   32   10   47   66                                                  
CONECT   33   11   48   67                                                  
CONECT   34   12   49   68                                                  
CONECT   35   24   25   50                                                  
CONECT   36   26   27   51                                                  
CONECT   37   28   29   52                                                  
CONECT   38   30   40   53                                                  
CONECT   39   31   41   54                                                  
CONECT   40   38   42   55                                                  
CONECT   41   39   43   56                                                  
CONECT   42   40   44   66                                                  
CONECT   43   41   45   67                                                  
CONECT   44   42   63   64                                                  
CONECT   45   43   65   68                                                  
CONECT   46   19                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   39                                                            
CONECT   55   40                                                            
CONECT   56   41                                                            
CONECT   57    1   24                                                       
CONECT   58    2   25                                                       
CONECT   59    3   26                                                       
CONECT   60    4   27                                                       
CONECT   61    5   28                                                       
CONECT   62    6   29                                                       
CONECT   63   20   44                                                       
CONECT   64   30   44                                                       
CONECT   65   31   45                                                       
CONECT   66   32   42                                                       
CONECT   67   33   43                                                       
CONECT   68   34   45                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

COMPND    HMDB0041127
HETATM    1  C1  UNL     1       0.313  10.026  -2.491  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.885   9.513  -2.322  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.713   8.551  -1.981  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.312   7.296  -1.529  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.190   6.318  -1.174  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.790   4.975  -0.747  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.568   4.537  -0.726  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.209   3.170  -0.290  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.970   2.771  -0.318  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.180   2.281   0.166  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.813   0.954   0.553  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.531   0.086  -0.217  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.088  -1.207  -0.134  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.047  -2.176  -0.813  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.287  -1.984  -2.078  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.253  -2.137  -3.017  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.195  -0.926  -3.724  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.503  -0.430  -3.857  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.418   0.647  -4.915  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.460   1.572  -4.379  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.561  -1.422  -3.974  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.600  -1.126  -3.033  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.302  -2.873  -3.972  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.696  -3.508  -2.822  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.725  -3.130  -4.062  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.446  -4.374  -3.697  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.281  -5.639  -3.957  1.00  0.00           C  
HETATM   28  O11 UNL     1      -1.517  -5.999  -5.147  1.00  0.00           O  
HETATM   29  C18 UNL     1      -0.837  -6.683  -2.973  1.00  0.00           C  
HETATM   30  C19 UNL     1      -0.479  -6.352  -1.781  1.00  0.00           C  
HETATM   31  C20 UNL     1      -0.018  -7.233  -0.698  1.00  0.00           C  
HETATM   32  C21 UNL     1       0.449  -6.771   0.509  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.946  -7.615   1.511  1.00  0.00           C  
HETATM   34  O12 UNL     1       1.413  -7.083   2.716  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.399  -5.706   2.924  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.989  -8.990   1.325  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.477  -9.850   2.305  1.00  0.00           O  
HETATM   38  C25 UNL     1       0.524  -9.449   0.130  1.00  0.00           C  
HETATM   39  O14 UNL     1       0.535 -10.826  -0.141  1.00  0.00           O  
HETATM   40  C26 UNL     1       0.027 -11.339  -1.332  1.00  0.00           C  
HETATM   41  C27 UNL     1       0.023  -8.600  -0.873  1.00  0.00           C  
HETATM   42  C28 UNL     1      -1.104  -1.639   1.331  1.00  0.00           C  
HETATM   43  O15 UNL     1      -1.902  -2.816   1.387  1.00  0.00           O  
HETATM   44  C29 UNL     1      -1.659  -0.633   2.238  1.00  0.00           C  
HETATM   45  O16 UNL     1      -3.020  -0.477   2.038  1.00  0.00           O  
HETATM   46  C30 UNL     1      -0.965   0.772   2.004  1.00  0.00           C  
HETATM   47  O17 UNL     1       0.277   0.578   2.616  1.00  0.00           O  
HETATM   48  C31 UNL     1       0.559   0.862   3.939  1.00  0.00           C  
HETATM   49  O18 UNL     1      -0.359   1.303   4.671  1.00  0.00           O  
HETATM   50  C32 UNL     1       1.897   0.639   4.478  1.00  0.00           C  
HETATM   51  C33 UNL     1       2.877   0.292   3.676  1.00  0.00           C  
HETATM   52  C34 UNL     1       4.225   0.036   4.148  1.00  0.00           C  
HETATM   53  C35 UNL     1       4.529  -0.298   5.470  1.00  0.00           C  
HETATM   54  C36 UNL     1       5.830  -0.439   5.894  1.00  0.00           C  
HETATM   55  O19 UNL     1       6.134  -0.785   7.181  1.00  0.00           O  
HETATM   56  C37 UNL     1       5.212  -1.065   8.182  1.00  0.00           C  
HETATM   57  C38 UNL     1       6.881  -0.246   5.006  1.00  0.00           C  
HETATM   58  O20 UNL     1       8.199  -0.380   5.416  1.00  0.00           O  
HETATM   59  C39 UNL     1       6.613   0.088   3.674  1.00  0.00           C  
HETATM   60  O21 UNL     1       7.635   0.283   2.786  1.00  0.00           O  
HETATM   61  C40 UNL     1       7.421   0.641   1.424  1.00  0.00           C  
HETATM   62  C41 UNL     1       5.310   0.213   3.306  1.00  0.00           C  
HETATM   63  C42 UNL     1      -3.549   6.614  -1.272  1.00  0.00           C  
HETATM   64  C43 UNL     1      -4.005   7.833  -1.714  1.00  0.00           C  
HETATM   65  O22 UNL     1      -5.353   8.153  -1.831  1.00  0.00           O  
HETATM   66  C44 UNL     1      -6.438   7.331  -1.549  1.00  0.00           C  
HETATM   67  C45 UNL     1      -3.108   8.809  -2.070  1.00  0.00           C  
HETATM   68  O23 UNL     1      -3.552  10.038  -2.517  1.00  0.00           O  
HETATM   69  H1  UNL     1       0.765  10.441  -1.513  1.00  0.00           H  
HETATM   70  H2  UNL     1       0.302  10.912  -3.202  1.00  0.00           H  
HETATM   71  H3  UNL     1       1.140   9.348  -2.871  1.00  0.00           H  
HETATM   72  H4  UNL     1      -0.240   7.120  -1.472  1.00  0.00           H  
HETATM   73  H5  UNL     1      -2.569   4.305  -0.426  1.00  0.00           H  
HETATM   74  H6  UNL     1       0.242   5.187  -1.041  1.00  0.00           H  
HETATM   75  H7  UNL     1       0.281   0.852   0.287  1.00  0.00           H  
HETATM   76  H8  UNL     1      -0.045  -1.312  -0.497  1.00  0.00           H  
HETATM   77  H9  UNL     1      -1.579  -3.216  -0.664  1.00  0.00           H  
HETATM   78  H10 UNL     1      -3.005  -2.217  -0.202  1.00  0.00           H  
HETATM   79  H11 UNL     1      -0.291  -2.384  -2.610  1.00  0.00           H  
HETATM   80  H12 UNL     1      -2.644   0.148  -2.912  1.00  0.00           H  
HETATM   81  H13 UNL     1      -1.981   0.325  -5.871  1.00  0.00           H  
HETATM   82  H14 UNL     1      -3.355   1.172  -5.111  1.00  0.00           H  
HETATM   83  H15 UNL     1      -1.213   1.356  -3.471  1.00  0.00           H  
HETATM   84  H16 UNL     1      -4.105  -1.204  -4.959  1.00  0.00           H  
HETATM   85  H17 UNL     1      -4.364  -0.263  -2.617  1.00  0.00           H  
HETATM   86  H18 UNL     1      -3.727  -3.432  -4.844  1.00  0.00           H  
HETATM   87  H19 UNL     1      -3.423  -4.470  -2.792  1.00  0.00           H  
HETATM   88  H20 UNL     1      -1.606  -2.780  -5.086  1.00  0.00           H  
HETATM   89  H21 UNL     1      -0.820  -7.712  -3.253  1.00  0.00           H  
HETATM   90  H22 UNL     1      -0.526  -5.257  -1.556  1.00  0.00           H  
HETATM   91  H23 UNL     1       0.415  -5.712   0.685  1.00  0.00           H  
HETATM   92  H24 UNL     1       0.386  -5.340   3.175  1.00  0.00           H  
HETATM   93  H25 UNL     1       1.756  -5.135   2.017  1.00  0.00           H  
HETATM   94  H26 UNL     1       2.144  -5.386   3.718  1.00  0.00           H  
HETATM   95  H27 UNL     1       1.794  -9.456   3.154  1.00  0.00           H  
HETATM   96  H28 UNL     1       0.421 -10.859  -2.263  1.00  0.00           H  
HETATM   97  H29 UNL     1      -1.086 -11.208  -1.398  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.257 -12.412  -1.394  1.00  0.00           H  
HETATM   99  H31 UNL     1      -0.329  -9.013  -1.789  1.00  0.00           H  
HETATM  100  H32 UNL     1      -0.087  -2.008   1.643  1.00  0.00           H  
HETATM  101  H33 UNL     1      -2.782  -2.627   1.811  1.00  0.00           H  
HETATM  102  H34 UNL     1      -1.486  -0.900   3.284  1.00  0.00           H  
HETATM  103  H35 UNL     1      -3.535  -0.634   2.882  1.00  0.00           H  
HETATM  104  H36 UNL     1      -1.610   1.408   2.569  1.00  0.00           H  
HETATM  105  H37 UNL     1       2.076   0.751   5.503  1.00  0.00           H  
HETATM  106  H38 UNL     1       2.678   0.185   2.614  1.00  0.00           H  
HETATM  107  H39 UNL     1       3.683  -0.440   6.138  1.00  0.00           H  
HETATM  108  H40 UNL     1       4.274  -1.461   7.710  1.00  0.00           H  
HETATM  109  H41 UNL     1       5.014  -0.218   8.831  1.00  0.00           H  
HETATM  110  H42 UNL     1       5.651  -1.892   8.842  1.00  0.00           H  
HETATM  111  H43 UNL     1       8.965  -0.223   4.776  1.00  0.00           H  
HETATM  112  H44 UNL     1       6.689   1.438   1.324  1.00  0.00           H  
HETATM  113  H45 UNL     1       7.004  -0.258   0.920  1.00  0.00           H  
HETATM  114  H46 UNL     1       8.400   0.887   0.946  1.00  0.00           H  
HETATM  115  H47 UNL     1       5.072   0.473   2.265  1.00  0.00           H  
HETATM  116  H48 UNL     1      -4.268   5.859  -0.993  1.00  0.00           H  
HETATM  117  H49 UNL     1      -7.242   7.487  -2.305  1.00  0.00           H  
HETATM  118  H50 UNL     1      -6.852   7.539  -0.526  1.00  0.00           H  
HETATM  119  H51 UNL     1      -6.130   6.259  -1.616  1.00  0.00           H  
HETATM  120  H52 UNL     1      -4.532  10.277  -2.621  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6   63   63
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   46   75
CONECT   12   13
CONECT   13   14   42   76
CONECT   14   15   77   78
CONECT   15   16
CONECT   16   17   25   79
CONECT   17   18
CONECT   18   19   21   80
CONECT   19   20   81   82
CONECT   20   83
CONECT   21   22   23   84
CONECT   22   85
CONECT   23   24   25   86
CONECT   24   87
CONECT   25   26   88
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   89
CONECT   30   31   90
CONECT   31   32   32   41
CONECT   32   33   91
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   92   93   94
CONECT   36   37   38
CONECT   37   95
CONECT   38   39   41   41
CONECT   39   40
CONECT   40   96   97   98
CONECT   41   99
CONECT   42   43   44  100
CONECT   43  101
CONECT   44   45   46  102
CONECT   45  103
CONECT   46   47  104
CONECT   47   48
CONECT   48   49   49   50
CONECT   50   51   51  105
CONECT   51   52  106
CONECT   52   53   53   62
CONECT   53   54  107
CONECT   54   55   57   57
CONECT   55   56
CONECT   56  108  109  110
CONECT   57   58   59
CONECT   58  111
CONECT   59   60   62   62
CONECT   60   61
CONECT   61  112  113  114
CONECT   62  115
CONECT   63   64  116
CONECT   64   65   67   67
CONECT   65   66
CONECT   66  117  118  119
CONECT   67   68
CONECT   68  120
END

HMDB0041127
     RDKit          3D
1,2,2'-Trisinapoylgentiobioside
120124  0  0  0  0  0  0  0  0999 V2000
    0.3130   10.0264   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    9.5127   -2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    8.5507   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    7.2964   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    6.3182   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    4.9752   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.5374   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    3.1700   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.7705   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    2.2805    0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    0.9536    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    0.0862   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -1.2071   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.1763   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -1.9839   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -2.1368   -3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.9265   -3.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.4302   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    0.6470   -4.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.5720   -4.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -1.4215   -3.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -1.1264   -3.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.8730   -3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -3.5075   -2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -3.1303   -4.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -4.3741   -3.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -5.6394   -3.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -5.9995   -5.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -6.6829   -2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -6.3523   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -7.2330   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -6.7714    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -7.6154    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -7.0831    2.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -5.7057    2.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -8.9904    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -9.8504    2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -9.4493    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349  -10.8262   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273  -11.3387   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -8.6002   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -1.6390    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -2.8160    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -0.6332    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.4773    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    0.7718    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.5779    2.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    0.8625    3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    1.3027    4.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.6386    4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    0.2919    3.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    0.0362    4.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.2983    5.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -0.4391    5.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -0.7849    7.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8812   -0.2460    5.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0038   -0.2581    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[3,4-dihydroxy-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₅H₅₂O₂₃

Average Molecular Weight

960.8806

Monoisotopic Molecular Weight

960.28993797

IUPAC Name

6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

155380-01-1

SMILES

COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+

InChI Key

HVHNDGOZMSAQDC-SRDSWEMOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Primary alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041127)

Cellular substructure

Membrane (HMDB: HMDB0041127)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041127)

Source

Exogenous

Food

Food (HMDB: HMDB0041127)

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0041127)

Not Available

Nutrient (HMDB: HMDB0041127)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 158 °C	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	0.058 g/L	ALOGPS
logP	2.84	ALOGPS
logP	2.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	323.81 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	231.76 m³·mol⁻¹	ChemAxon
Polarizability	96.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	291.596	30932474
DeepCCS	[M-H]-	289.701	30932474
DeepCCS	[M-2H]-	323.624	30932474
DeepCCS	[M+Na]+	297.493	30932474
AllCCS	[M+H]+	294.6	32859911
AllCCS	[M+H-H2O]+	295.0	32859911
AllCCS	[M+NH4]+	294.2	32859911
AllCCS	[M+Na]+	294.1	32859911
AllCCS	[M-H]-	290.0	32859911
AllCCS	[M+Na-2H]-	295.1	32859911
AllCCS	[M+HCOO]-	300.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 10V, Positive-QTOF	splash10-052u-0041030905-488156d433b4c849caa1	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 20V, Positive-QTOF	splash10-0a7u-0196070604-5b0c09ccc992abdbb164	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 40V, Positive-QTOF	splash10-05s1-0154070922-964dc29ea9eee5d858d6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 10V, Negative-QTOF	splash10-0abi-0092011704-b6efc5f7262894214506	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 20V, Negative-QTOF	splash10-00dr-0292040602-6f70e08ae89e7bb4a36c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 40V, Negative-QTOF	splash10-00di-0290000000-046277b57e1c16840dc4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 10V, Positive-QTOF	splash10-06vi-0151000109-80599f98a0665872ab32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 20V, Positive-QTOF	splash10-056r-0971010012-55840c0421844be82526	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 40V, Positive-QTOF	splash10-0571-1974031171-da467c5be648227ca614	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 10V, Negative-QTOF	splash10-0ab9-0190000101-43eb29a798b13204c9b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 20V, Negative-QTOF	splash10-0a73-0761010459-16cfe404405560661832	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,2'-Trisinapoylgentiobioside 40V, Negative-QTOF	splash10-05bu-1431000191-93f211a29acb26a1da68	2021-09-24	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

512

FooDB ID

FDB021009

KNApSAcK ID

C00057919

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

131753036

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 1,2,2'-Trisinapoylgentiobioside (HMDB0041127)

MOL for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

3D MOL for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

3D SDF for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

3D-SDF for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

PDB for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

3D PDB for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

SMILES for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

INCHI for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

Structure for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

3D Structure for HMDB0041127 (1,2,2'-Trisinapoylgentiobioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra