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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:44 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040838

Secondary Accession Numbers

HMDB40838

Metabolite Identification

Common Name

3',6-Disinapoylsucrose

Description

3',6-Disinapoylsucrose belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 3',6-Disinapoylsucrose has been detected, but not quantified in, root vegetables. This could make 3',6-disinapoylsucrose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',6-Disinapoylsucrose.

Structure

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


  Mrv0541 05061312102D          

 53 56  0  0  0  0            999 V2000
    1.0075   12.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   13.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   11.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   11.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   11.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   12.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   12.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    8.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   13.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472    3.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   11.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   12.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041    2.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 15  1  0  0  0  0
 34 32  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 24  2  0  0  0  0
 38 25  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45  1  1  0  0  0  0
 45 18  1  0  0  0  0
 46  2  1  0  0  0  0
 46 19  1  0  0  0  0
 47  3  1  0  0  0  0
 47 20  1  0  0  0  0
 48  4  1  0  0  0  0
 48 21  1  0  0  0  0
 49 14  1  0  0  0  0
 49 24  1  0  0  0  0
 50 23  1  0  0  0  0
 50 33  1  0  0  0  0
 51 25  1  0  0  0  0
 51 32  1  0  0  0  0
 52 22  1  0  0  0  0
 52 34  1  0  0  0  0
 53 33  1  0  0  0  0
 53 34  1  0  0  0  0
M  END

HMDB0040838
     RDKit          3D
3',6-Disinapoylsucrose
 95 98  0  0  0  0  0  0  0  0999 V2000
   -9.2408   -4.6983    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8048   -3.4259    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491   -2.3874    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -2.5730    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -1.5545    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -1.7695    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -2.9121    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -3.0372    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -4.1433    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -2.0066   -0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -2.0559   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -0.7381   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2410    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    1.5184   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.7718    0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    2.7557    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    4.0564    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    5.0895    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.3371    2.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    2.2685    3.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.9207    4.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.8332    5.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    2.9718    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    2.2627    3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    2.9716    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.0400    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    2.4483   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    3.6828   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    1.5647   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    0.2621   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -0.6726   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -0.2741   -1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -1.1863   -2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -0.7437   -3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6185   -3.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212   -2.5182   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -3.4712   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -2.9620   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -4.3219   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3523   -2.0212   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5715   -0.1718   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7482    1.2390    3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0964    1.8605    5.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    3.9937    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.8610    3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.0238    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7439   -0.1370    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
M  END


  Mrv0541 05061312102D          

 53 56  0  0  0  0            999 V2000
    1.0075   12.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   13.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   11.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   11.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   11.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   12.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   12.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    8.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   13.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472    3.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   11.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   12.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041    2.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 15  1  0  0  0  0
 34 32  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 24  2  0  0  0  0
 38 25  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45  1  1  0  0  0  0
 45 18  1  0  0  0  0
 46  2  1  0  0  0  0
 46 19  1  0  0  0  0
 47  3  1  0  0  0  0
 47 20  1  0  0  0  0
 48  4  1  0  0  0  0
 48 21  1  0  0  0  0
 49 14  1  0  0  0  0
 49 24  1  0  0  0  0
 50 23  1  0  0  0  0
 50 33  1  0  0  0  0
 51 25  1  0  0  0  0
 51 32  1  0  0  0  0
 52 22  1  0  0  0  0
 52 34  1  0  0  0  0
 53 33  1  0  0  0  0
 53 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040838

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+

> <INCHI_KEY>
FHIJMQWMMZEFBL-KQQUZDAGSA-N

> <FORMULA>
C34H42O19

> <MOLECULAR_WEIGHT>
754.6859

> <EXACT_MASS>
754.232029162

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
74.46084584400472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.3011307663333326

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588785584102324

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987373793929539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
177.72410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040838
     RDKit          3D
3',6-Disinapoylsucrose
 95 98  0  0  0  0  0  0  0  0999 V2000
   -9.2408   -4.6983    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8048   -3.4259    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491   -2.3874    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -2.5730    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -1.5545    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -1.7695    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -2.9121    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -3.0372    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -4.1433    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -2.0066   -0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -2.0559   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -0.7381   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2410    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    1.5184   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.7718    0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    2.7557    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    4.0564    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    5.0895    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.3371    2.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    2.2685    3.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.9207    4.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.8332    5.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    2.9718    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    2.2627    3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    2.9716    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.0400    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    2.4483   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    3.6828   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    1.5647   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    0.2621   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -0.6726   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -0.2741   -1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -1.1863   -2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -0.7437   -3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6185   -3.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212   -2.5182   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -3.4712   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -2.9620   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -4.3219   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -4.8865   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -2.0212   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.9039   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    2.2445   -1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    0.8228   -2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    1.2386   -3.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.4182   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.1718   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2910   -0.3113    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454   -0.1143    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1763    1.1299    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    2.2414   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4920   -1.1428    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8413   -0.8931    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088   -5.0033    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5670   -4.6128    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0227   -5.4711    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2250   -3.5675    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -0.9046   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -3.7622    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.4567    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -2.7801   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.8137   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    2.1801    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    4.0174    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    4.3881   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    5.8094    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.2390    3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    4.0251    4.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    2.4686    4.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.8605    5.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    3.9937    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.8610    3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.0238    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    1.9880   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.1370    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002    0.7591   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025    0.9996   -4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    1.2059   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3476    0.7526   -4.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088   -4.4470   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322   -4.2261    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609   -5.8070    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -5.2096   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -2.3561   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.8550   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    3.1837   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.5679   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    1.5740   -3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.2670   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    0.1585   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411    0.5248   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9694    2.0783   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    3.1764   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    2.3637    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5064   -1.5873    1.1912 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 14 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  5 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 52 53  1  0
 52  3  1  0
 46 12  1  0
 25 16  1  0
 41 31  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 14 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 29 74  1  0
 30 75  1  0
 32 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 37 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.881  23.791   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.954  25.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.570   9.602   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.219   4.528   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.321  18.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.536   5.162   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.291  17.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.392   6.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.339  20.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875  21.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.321   7.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.145   4.607   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.397   3.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.212  13.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.042   8.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.845  20.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.001   5.638   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.863  22.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.400  22.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.786   7.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.610   5.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.302   4.806   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.181  12.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.766  16.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.927   5.716   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.893  23.150   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.930   6.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.675  12.714   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.842   4.806   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.645  11.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.120  10.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.318   6.271   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.627   9.785   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.072   7.176   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.135   3.721   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.535   8.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.273  15.827   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.607   4.210   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.417  24.615   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.395   7.065   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.199  14.179   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.747   3.560   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.138  11.890   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.090   8.961   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.356  22.326   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.430  23.975   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.106   9.126   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.754   4.052   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.736  15.003   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.657  10.929   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.783   6.747   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.826   6.271   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.103   8.320   0.000  0.00  0.00           O+0
CONECT    1   45                                                            
CONECT    2   46                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5    7   16                                                       
CONECT    6    8   17                                                       
CONECT    7    5   24                                                       
CONECT    8    6   25                                                       
CONECT    9   16   18                                                       
CONECT   10   16   19                                                       
CONECT   11   17   20                                                       
CONECT   12   17   21                                                       
CONECT   13   22   35                                                       
CONECT   14   23   49                                                       
CONECT   15   34   36                                                       
CONECT   16    5    9   10                                                  
CONECT   17    6   11   12                                                  
CONECT   18    9   26   45                                                  
CONECT   19   10   26   46                                                  
CONECT   20   11   27   47                                                  
CONECT   21   12   27   48                                                  
CONECT   22   13   29   52                                                  
CONECT   23   14   28   50                                                  
CONECT   24    7   37   49                                                  
CONECT   25    8   38   51                                                  
CONECT   26   18   19   39                                                  
CONECT   27   20   21   40                                                  
CONECT   28   23   30   41                                                  
CONECT   29   22   32   42                                                  
CONECT   30   28   31   43                                                  
CONECT   31   30   33   44                                                  
CONECT   32   29   34   51                                                  
CONECT   33   31   50   53                                                  
CONECT   34   15   32   52   53                                             
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45    1   18                                                       
CONECT   46    2   19                                                       
CONECT   47    3   20                                                       
CONECT   48    4   21                                                       
CONECT   49   14   24                                                       
CONECT   50   23   33                                                       
CONECT   51   25   32                                                       
CONECT   52   22   34                                                       
CONECT   53   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0040838
HETATM    1  C1  UNL     1      -9.241  -4.698   1.621  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.805  -3.426   1.392  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.949  -2.387   1.004  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.585  -2.573   0.843  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.728  -1.554   0.458  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.293  -1.770   0.294  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.674  -2.912   0.505  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.236  -3.037   0.316  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.687  -4.143   0.537  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.435  -2.007  -0.095  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.040  -2.056  -0.293  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.491  -0.738  -0.781  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.767   0.241   0.122  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.363   1.518  -0.182  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.984   1.772   0.080  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.195   2.756   1.038  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.620   4.056   0.508  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.822   5.089   1.457  1.00  0.00           O  
HETATM   19  O7  UNL     1       0.592   2.337   2.192  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.466   2.269   3.230  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.936   2.921   4.494  1.00  0.00           C  
HETATM   22  O8  UNL     1       1.859   2.833   5.533  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.745   2.972   2.860  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.857   2.263   3.301  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.643   2.972   1.348  1.00  0.00           C  
HETATM   26  O10 UNL     1       3.531   2.040   0.769  1.00  0.00           O  
HETATM   27  C17 UNL     1       4.561   2.448  -0.062  1.00  0.00           C  
HETATM   28  O11 UNL     1       4.658   3.683  -0.275  1.00  0.00           O  
HETATM   29  C18 UNL     1       5.526   1.565  -0.696  1.00  0.00           C  
HETATM   30  C19 UNL     1       5.537   0.262  -0.553  1.00  0.00           C  
HETATM   31  C20 UNL     1       6.465  -0.673  -1.154  1.00  0.00           C  
HETATM   32  C21 UNL     1       7.480  -0.274  -1.986  1.00  0.00           C  
HETATM   33  C22 UNL     1       8.366  -1.186  -2.552  1.00  0.00           C  
HETATM   34  O12 UNL     1       9.377  -0.744  -3.388  1.00  0.00           O  
HETATM   35  C23 UNL     1       9.531   0.619  -3.685  1.00  0.00           C  
HETATM   36  C24 UNL     1       8.221  -2.518  -2.268  1.00  0.00           C  
HETATM   37  O13 UNL     1       9.088  -3.471  -2.814  1.00  0.00           O  
HETATM   38  C25 UNL     1       7.197  -2.962  -1.423  1.00  0.00           C  
HETATM   39  O14 UNL     1       7.113  -4.322  -1.182  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.132  -4.886  -0.349  1.00  0.00           C  
HETATM   41  C27 UNL     1       6.352  -2.021  -0.893  1.00  0.00           C  
HETATM   42  C28 UNL     1      -0.743   1.904  -1.591  1.00  0.00           C  
HETATM   43  O15 UNL     1      -2.102   2.245  -1.586  1.00  0.00           O  
HETATM   44  C29 UNL     1      -0.549   0.823  -2.610  1.00  0.00           C  
HETATM   45  O16 UNL     1      -1.095   1.239  -3.801  1.00  0.00           O  
HETATM   46  C30 UNL     1      -1.244  -0.418  -2.084  1.00  0.00           C  
HETATM   47  O17 UNL     1      -2.572  -0.172  -1.740  1.00  0.00           O  
HETATM   48  C31 UNL     1      -7.291  -0.311   0.232  1.00  0.00           C  
HETATM   49  C32 UNL     1      -8.645  -0.114   0.389  1.00  0.00           C  
HETATM   50  O18 UNL     1      -9.176   1.130   0.158  1.00  0.00           O  
HETATM   51  C33 UNL     1      -8.397   2.241  -0.239  1.00  0.00           C  
HETATM   52  C34 UNL     1      -9.492  -1.143   0.775  1.00  0.00           C  
HETATM   53  O19 UNL     1     -10.841  -0.893   0.917  1.00  0.00           O  
HETATM   54  H1  UNL     1      -8.609  -5.003   0.757  1.00  0.00           H  
HETATM   55  H2  UNL     1      -8.567  -4.613   2.495  1.00  0.00           H  
HETATM   56  H3  UNL     1     -10.023  -5.471   1.793  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.225  -3.567   1.041  1.00  0.00           H  
HETATM   58  H5  UNL     1      -4.704  -0.905  -0.027  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.238  -3.762   0.818  1.00  0.00           H  
HETATM   60  H7  UNL     1      -0.504  -2.457   0.598  1.00  0.00           H  
HETATM   61  H8  UNL     1      -0.880  -2.780  -1.146  1.00  0.00           H  
HETATM   62  H9  UNL     1       0.583  -0.814  -1.054  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.015   2.180   0.479  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.405   4.017   0.166  1.00  0.00           H  
HETATM   65  H12 UNL     1       1.244   4.388  -0.374  1.00  0.00           H  
HETATM   66  H13 UNL     1       0.188   5.809   1.202  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.748   1.239   3.531  1.00  0.00           H  
HETATM   68  H15 UNL     1       0.767   4.025   4.327  1.00  0.00           H  
HETATM   69  H16 UNL     1      -0.030   2.469   4.721  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.096   1.861   5.648  1.00  0.00           H  
HETATM   71  H18 UNL     1       2.720   3.994   3.284  1.00  0.00           H  
HETATM   72  H19 UNL     1       4.576   2.861   3.598  1.00  0.00           H  
HETATM   73  H20 UNL     1       2.913   4.024   1.036  1.00  0.00           H  
HETATM   74  H21 UNL     1       6.292   1.988  -1.331  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.744  -0.137   0.101  1.00  0.00           H  
HETATM   76  H23 UNL     1       7.600   0.759  -2.209  1.00  0.00           H  
HETATM   77  H24 UNL     1       8.603   1.000  -4.164  1.00  0.00           H  
HETATM   78  H25 UNL     1       9.708   1.206  -2.770  1.00  0.00           H  
HETATM   79  H26 UNL     1      10.348   0.753  -4.442  1.00  0.00           H  
HETATM   80  H27 UNL     1       9.009  -4.447  -2.627  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.832  -4.226   0.497  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.561  -5.807   0.124  1.00  0.00           H  
HETATM   83  H30 UNL     1       5.218  -5.210  -0.875  1.00  0.00           H  
HETATM   84  H31 UNL     1       5.546  -2.356  -0.232  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.234   2.855  -1.899  1.00  0.00           H  
HETATM   86  H33 UNL     1      -2.239   3.184  -1.383  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.533   0.568  -2.692  1.00  0.00           H  
HETATM   88  H35 UNL     1      -2.003   1.574  -3.628  1.00  0.00           H  
HETATM   89  H36 UNL     1      -1.197  -1.267  -2.801  1.00  0.00           H  
HETATM   90  H37 UNL     1      -2.710   0.158  -0.830  1.00  0.00           H  
HETATM   91  H38 UNL     1      -6.641   0.525  -0.075  1.00  0.00           H  
HETATM   92  H39 UNL     1      -7.969   2.078  -1.232  1.00  0.00           H  
HETATM   93  H40 UNL     1      -8.968   3.176  -0.229  1.00  0.00           H  
HETATM   94  H41 UNL     1      -7.576   2.364   0.523  1.00  0.00           H  
HETATM   95  H42 UNL     1     -11.506  -1.587   1.191  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5   57
CONECT    5    6   48   48
CONECT    6    7    7   58
CONECT    7    8   59
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   60   61
CONECT   12   13   46   62
CONECT   13   14
CONECT   14   15   42   63
CONECT   15   16
CONECT   16   17   19   25
CONECT   17   18   64   65
CONECT   18   66
CONECT   19   20
CONECT   20   21   23   67
CONECT   21   22   68   69
CONECT   22   70
CONECT   23   24   25   71
CONECT   24   72
CONECT   25   26   73
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   74
CONECT   30   31   75
CONECT   31   32   32   41
CONECT   32   33   76
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   77   78   79
CONECT   36   37   38
CONECT   37   80
CONECT   38   39   41   41
CONECT   39   40
CONECT   40   81   82   83
CONECT   41   84
CONECT   42   43   44   85
CONECT   43   86
CONECT   44   45   46   87
CONECT   45   88
CONECT   46   47   89
CONECT   47   90
CONECT   48   49   91
CONECT   49   50   52   52
CONECT   50   51
CONECT   51   92   93   94
CONECT   52   53
CONECT   53   95
END

HMDB0040838
     RDKit          3D
3',6-Disinapoylsucrose
 95 98  0  0  0  0  0  0  0  0999 V2000
   -9.2408   -4.6983    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8048   -3.4259    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491   -2.3874    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -2.5730    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -1.5545    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -1.7695    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -2.9121    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -3.0372    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -4.1433    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -2.0066   -0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -2.0559   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -0.7381   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2410    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    1.5184   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.7718    0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    2.7557    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    4.0564    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    5.0895    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.3371    2.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    2.2685    3.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.9207    4.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.8332    5.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    2.9718    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    2.2627    3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    2.9716    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.0400    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    2.4483   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    3.6828   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    1.5647   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    0.2621   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -0.6726   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -0.2741   -1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -1.1863   -2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -0.7437   -3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6185   -3.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212   -2.5182   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -3.4712   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -2.9620   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -4.3219   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -4.8865   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -2.0212   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.9039   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    2.2445   -1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    0.8228   -2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    1.2386   -3.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.4182   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.1718   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2910   -0.3113    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454   -0.1143    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1763    1.1299    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    2.2414   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4920   -1.1428    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8413   -0.8931    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088   -5.0033    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5670   -4.6128    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0227   -5.4711    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2250   -3.5675    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -0.9046   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -3.7622    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.4567    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -2.7801   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.8137   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    2.1801    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    4.0174    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    4.3881   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    5.8094    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.2390    3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    4.0251    4.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    2.4686    4.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.8605    5.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    3.9937    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.8610    3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.0238    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    1.9880   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.1370    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002    0.7591   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025    0.9996   -4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    1.2059   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3476    0.7526   -4.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088   -4.4470   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322   -4.2261    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609   -5.8070    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -5.2096   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -2.3561   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.8550   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    3.1837   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.5679   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    1.5740   -3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.2670   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    0.1585   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411    0.5248   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9694    2.0783   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681    3.1764   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    2.3637    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5064   -1.5873    1.1912 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 27 28  2  0
 27 29  1  0
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 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
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 14 42  1  0
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  5 48  2  0
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  1 54  1  0
  1 55  1  0
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  4 57  1  0
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 53 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside	HMDB
3,6'-Disinapoyl sucrose	HMDB
3-SF-6-Sglu	HMDB
{3,4,5-trihydroxy-6-[(4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator
beta-D-(3-Sinapoyl)fructofuranosyl-alpha-D-(6-sinapoyl)glucopyranoside	MeSH

Chemical Formula

C₃₄H₄₂O₁₉

Average Molecular Weight

754.6859

Monoisotopic Molecular Weight

754.232029162

IUPAC Name

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

Traditional Name

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

CAS Registry Number

139891-98-8

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+

InChI Key

FHIJMQWMMZEFBL-KQQUZDAGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040838)
Cytoplasm (HMDB: HMDB0040838)

Cytoplasm (HMDB: HMDB0040838)
Extracellular (HMDB: HMDB0040838)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040838)

Source

Exogenous

Food

Food (HMDB: HMDB0040838)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040838)

Not Available

Nutrient (HMDB: HMDB0040838)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	138 - 141 °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	0.45 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	177.72 m³·mol⁻¹	ChemAxon
Polarizability	74.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	253.957	30932474
DeepCCS	[M-H]-	251.759	30932474
DeepCCS	[M-2H]-	285.0	30932474
DeepCCS	[M+Na]+	259.698	30932474
AllCCS	[M+H]+	258.0	32859911
AllCCS	[M+H-H2O]+	257.7	32859911
AllCCS	[M+NH4]+	258.2	32859911
AllCCS	[M+Na]+	258.2	32859911
AllCCS	[M-H]-	253.8	32859911
AllCCS	[M+Na-2H]-	257.8	32859911
AllCCS	[M+HCOO]-	262.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',6-Disinapoylsucrose	COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O	7385.4	Standard polar	33892256
3',6-Disinapoylsucrose	COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O	5586.2	Standard non polar	33892256
3',6-Disinapoylsucrose	COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O	6159.4	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 - 3',6-Disinapoylsucrose GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ui-6089440800-8974669b309f01e247a2	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',6-Disinapoylsucrose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - 3',6-Disinapoylsucrose 10V, Positive-QTOF	splash10-00kr-0319000000-bd6caebda70ecd57bfc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 20V, Positive-QTOF	splash10-0670-0619000000-2d0ee3d3f58e57e1be9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 40V, Positive-QTOF	splash10-00or-2912000000-baf7e490f7954893f39a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 10V, Negative-QTOF	splash10-014r-1059000100-b96950d91374b44144d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 20V, Negative-QTOF	splash10-082i-0349000000-09db70874bbbd6c5c9e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 40V, Negative-QTOF	splash10-00di-2296000000-dc2ad2be7a3d7431b5c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 10V, Positive-QTOF	splash10-0a4i-0143000900-fabb1722e77c764b53b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 20V, Positive-QTOF	splash10-05r9-0449000100-e102606f52a4bd5327ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 40V, Positive-QTOF	splash10-004i-1693001000-c86af4ddbc048ada9723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 10V, Negative-QTOF	splash10-0f79-0149001600-34bc5a4f52db607728bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 20V, Negative-QTOF	splash10-05n1-3559003100-eb5e845babd25e1bf3f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',6-Disinapoylsucrose 40V, Negative-QTOF	splash10-06di-1394004000-bedb1b4fbbc301c7b7e5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020660

KNApSAcK ID

C00036521

Chemspider ID

57487566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752949

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 3',6-Disinapoylsucrose (HMDB0040838)

MOL for HMDB0040838 (3',6-Disinapoylsucrose)

3D MOL for HMDB0040838 (3',6-Disinapoylsucrose)

3D SDF for HMDB0040838 (3',6-Disinapoylsucrose)

3D-SDF for HMDB0040838 (3',6-Disinapoylsucrose)

PDB for HMDB0040838 (3',6-Disinapoylsucrose)

3D PDB for HMDB0040838 (3',6-Disinapoylsucrose)

SMILES for HMDB0040838 (3',6-Disinapoylsucrose)

INCHI for HMDB0040838 (3',6-Disinapoylsucrose)

Structure for HMDB0040838 (3',6-Disinapoylsucrose)

3D Structure for HMDB0040838 (3',6-Disinapoylsucrose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra