Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:13:13 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036978

Secondary Accession Numbers

HMDB36978

Metabolite Identification

Common Name

Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)

Description

Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) has been detected, but not quantified in, cereals and cereal products and oats. This could make sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241215322D          

 49 54  0  0  0  0            999 V2000
   -1.8572    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    4.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    2.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -5.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -4.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -4.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 33 39  2  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0036978
     RDKit          3D
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)
 87 92  0  0  0  0  0  0  0  0999 V2000
   -1.0323   -5.3191   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -5.4677   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -4.3577   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -3.1726   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.1205   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.7819   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2068   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -0.9810   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.4781   -3.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.2281   -1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.3003   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.2420   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.9444   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.2364   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -0.4381   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.5256   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -0.2421   -2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991   -0.3264   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.4713    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    1.7778   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    0.2655    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352   -0.1066    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.7545    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.8285    2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.3592    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    1.4565    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.5695    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    2.9139    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.8748   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    2.0838   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    1.8571   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.7625    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.4692   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    0.2810   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    1.3994   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271    1.8785   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    2.9775   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    3.6052   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    4.6970   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    3.1501    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    3.8234    1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218    3.3310    3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    2.0731    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.8699   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.5016   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -2.3095    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -3.4764    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -4.5446    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496   -5.7493    1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -6.2489   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -4.5336   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -5.0425   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -3.1239   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.6089   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.6496   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.3378    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -2.3271   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.8449   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -1.5374   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0192   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464    0.7745   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8293   -0.9869   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    0.2345    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.8884   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    1.2327    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -0.0041    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.7618    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.6411    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.2433    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    2.2136    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    3.4682    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    2.6239    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.8608   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -0.0891    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.2155    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.3794   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926    3.3335   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3111    5.1362    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    4.0530    4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    3.1992    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    2.3974    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    1.6968    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    1.2895   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    1.1907   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -1.4885    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -3.5594    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -6.4951    1.2682 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  1  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
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 29 44  1  0
 44 45  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48  3  1  0
 34  6  1  0
 43 35  1  0
 33  7  1  0
 44 12  1  0
 23 14  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  1  0
 37 77  1  0
 39 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 49 87  1  0
M  END


  Mrv0541 02241215322D          

 49 54  0  0  0  0            999 V2000
   -1.8572    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    4.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    2.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -5.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -4.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -4.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 33 39  2  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036978

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3

> <INCHI_KEY>
TVWBWDIJOLFFCK-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.6339

> <EXACT_MASS>
694.21089979

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
67.46553720177543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-1.0569560643333322

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.234566187519706

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.637576761577053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849128022836

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
158.8489

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036978
     RDKit          3D
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)
 87 92  0  0  0  0  0  0  0  0999 V2000
   -1.0323   -5.3191   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -5.4677   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -4.3577   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -3.1726   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.1205   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.7819   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2068   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -0.9810   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.4781   -3.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.2281   -1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.3003   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.2420   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.9444   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.2364   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -0.4381   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.5256   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -0.2421   -2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991   -0.3264   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.4713    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    1.7778   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    0.2655    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352   -0.1066    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.7545    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.8285    2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.3592    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    1.4565    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.5695    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    2.9139    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.8748   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    2.0838   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    1.8571   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.7625    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.4692   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    0.2810   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    1.3994   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271    1.8785   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    2.9775   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    3.6052   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    4.6970   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    3.1501    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    3.8234    1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218    3.3310    3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    2.0731    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.8699   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.5016   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -2.3095    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -3.4764    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -4.5446    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496   -5.7493    1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -6.2489   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -4.5336   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -5.0425   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -3.1239   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.6089   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.6496   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.3378    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -2.3271   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.8449   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -1.5374   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0192   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464    0.7745   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8293   -0.9869   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    0.2345    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.8884   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    1.2327    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -0.0041    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.7618    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.6411    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.2433    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    2.2136    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    3.4682    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    2.6239    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.8608   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -0.0891    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.2155    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.3794   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926    3.3335   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3111    5.1362    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    4.0530    4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    3.1992    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    2.3974    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    1.6968    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    1.2895   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    1.1907   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -1.4885    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -3.5594    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -6.4951    1.2682 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  1  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
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 29 44  1  0
 44 45  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48  3  1  0
 34  6  1  0
 43 35  1  0
 33  7  1  0
 44 12  1  0
 23 14  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  1  0
 37 77  1  0
 39 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 49 87  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.467   8.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.306   6.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.467   4.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.676   4.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.114   6.680   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.676   8.519   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.467  10.058   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.306   5.141   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.676   3.312   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.801  10.828   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.467   6.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.206  -1.398   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.379  -1.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.333   0.690   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.125   2.378   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.161   0.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.333   2.229   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.379  -2.937   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.206   0.141   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.114   3.933   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.667   2.999   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.379  -4.474   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.713  -5.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.851  -1.467   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.851  -2.937   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.851  -4.474   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.185  -5.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.771  -4.923   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.771  -6.462   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.766  -6.462   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.766  -4.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.858  -7.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.853  -7.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.333  -7.157   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.431  -8.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.031  -9.738   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.543 -10.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.456  -9.045   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.461  -9.045   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.551 -10.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.033  -9.720   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.426  -8.234   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.333  -7.157   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.919  -7.855   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.004  -8.945   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.119 -10.828   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.912  -7.829   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.004  -8.911   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.126 -10.805   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    8    3                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    9    5                                                  
CONECT    5    4    6   20                                                  
CONECT    6    1    5                                                       
CONECT    7    1   10                                                       
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12   13   19   16                                                  
CONECT   13   12   18   14                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   12   15   20   24                                             
CONECT   17   14   21                                                       
CONECT   18   13   22                                                       
CONECT   19   12                                                            
CONECT   20    5   16                                                       
CONECT   21   17                                                            
CONECT   22   18   23   28                                                  
CONECT   23   22                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26                                                            
CONECT   28   22   29   31                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   33                                                  
CONECT   31   26   28   30                                                  
CONECT   32   29   34   38                                                  
CONECT   33   30   39   43                                                  
CONECT   34   32   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   32   37                                                       
CONECT   39   33   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   47                                                  
CONECT   43   33   42                                                       
CONECT   44   35   45                                                       
CONECT   45   44                                                            
CONECT   46   36                                                            
CONECT   47   42   48                                                       
CONECT   48   47                                                            
CONECT   49   41                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0036978
HETATM    1  C1  UNL     1      -1.032  -5.319  -0.905  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.199  -5.468  -0.119  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.053  -4.358  -0.022  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.760  -3.173  -0.670  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.611  -2.121  -0.553  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.465  -0.782  -1.129  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.180  -0.207  -1.534  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.044  -0.981  -1.991  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.200  -1.478  -3.181  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.080  -1.228  -1.374  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.837  -1.300  -0.281  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.964  -0.242  -0.188  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.152  -0.944  -0.327  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.307  -0.236  -0.232  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.159  -0.438  -1.318  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.491  -0.526  -0.995  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.324  -0.242  -2.251  1.00  0.00           C  
HETATM   18  O6  UNL     1       8.699  -0.326  -1.944  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.950   0.471   0.042  1.00  0.00           C  
HETATM   20  O7  UNL     1       6.931   1.778  -0.412  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.143   0.266   1.308  1.00  0.00           C  
HETATM   22  O8  UNL     1       6.935  -0.107   2.367  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.092  -0.754   0.980  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.194  -0.828   2.044  1.00  0.00           O  
HETATM   25  O10 UNL     1       1.945   0.359   1.054  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.094   1.456   1.023  1.00  0.00           C  
HETATM   27  C17 UNL     1       1.797   2.569   1.825  1.00  0.00           C  
HETATM   28  O11 UNL     1       3.019   2.914   1.264  1.00  0.00           O  
HETATM   29  C18 UNL     1       0.954   1.875  -0.395  1.00  0.00           C  
HETATM   30  O12 UNL     1      -0.323   2.084  -0.876  1.00  0.00           O  
HETATM   31  C19 UNL     1      -1.549   1.857  -0.335  1.00  0.00           C  
HETATM   32  O13 UNL     1      -2.360   2.763   0.079  1.00  0.00           O  
HETATM   33  C20 UNL     1      -2.033   0.469  -0.190  1.00  0.00           C  
HETATM   34  C21 UNL     1      -3.529   0.281  -0.027  1.00  0.00           C  
HETATM   35  C22 UNL     1      -4.416   1.399  -0.194  1.00  0.00           C  
HETATM   36  C23 UNL     1      -4.827   1.878  -1.413  1.00  0.00           C  
HETATM   37  C24 UNL     1      -5.688   2.977  -1.548  1.00  0.00           C  
HETATM   38  C25 UNL     1      -6.144   3.605  -0.407  1.00  0.00           C  
HETATM   39  O14 UNL     1      -6.996   4.697  -0.508  1.00  0.00           O  
HETATM   40  C26 UNL     1      -5.752   3.150   0.850  1.00  0.00           C  
HETATM   41  O15 UNL     1      -6.244   3.823   1.958  1.00  0.00           O  
HETATM   42  C27 UNL     1      -5.822   3.331   3.242  1.00  0.00           C  
HETATM   43  C28 UNL     1      -4.909   2.073   0.938  1.00  0.00           C  
HETATM   44  C29 UNL     1       1.783   0.870  -1.161  1.00  0.00           C  
HETATM   45  O16 UNL     1       1.223   0.502  -2.373  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.754  -2.309   0.235  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.044  -3.476   0.874  1.00  0.00           C  
HETATM   48  C32 UNL     1      -4.175  -4.545   0.751  1.00  0.00           C  
HETATM   49  O17 UNL     1      -4.450  -5.749   1.394  1.00  0.00           O  
HETATM   50  H1  UNL     1      -0.417  -6.249  -0.901  1.00  0.00           H  
HETATM   51  H2  UNL     1      -0.417  -4.534  -0.403  1.00  0.00           H  
HETATM   52  H3  UNL     1      -1.296  -5.042  -1.949  1.00  0.00           H  
HETATM   53  H4  UNL     1      -1.868  -3.124  -1.243  1.00  0.00           H  
HETATM   54  H5  UNL     1      -4.259  -0.609  -1.906  1.00  0.00           H  
HETATM   55  H6  UNL     1      -2.313   0.650  -2.314  1.00  0.00           H  
HETATM   56  H7  UNL     1       0.376  -1.338   0.731  1.00  0.00           H  
HETATM   57  H8  UNL     1       1.372  -2.327  -0.308  1.00  0.00           H  
HETATM   58  H9  UNL     1       4.192   0.845  -0.045  1.00  0.00           H  
HETATM   59  H10 UNL     1       6.820  -1.537  -0.671  1.00  0.00           H  
HETATM   60  H11 UNL     1       7.094  -1.019  -3.000  1.00  0.00           H  
HETATM   61  H12 UNL     1       7.146   0.775  -2.648  1.00  0.00           H  
HETATM   62  H13 UNL     1       8.829  -0.987  -1.222  1.00  0.00           H  
HETATM   63  H14 UNL     1       8.023   0.235   0.243  1.00  0.00           H  
HETATM   64  H15 UNL     1       6.282   1.888  -1.144  1.00  0.00           H  
HETATM   65  H16 UNL     1       5.665   1.233   1.549  1.00  0.00           H  
HETATM   66  H17 UNL     1       6.377  -0.004   3.192  1.00  0.00           H  
HETATM   67  H18 UNL     1       5.485  -1.762   0.827  1.00  0.00           H  
HETATM   68  H19 UNL     1       3.628  -1.641   1.852  1.00  0.00           H  
HETATM   69  H20 UNL     1       0.132   1.243   1.545  1.00  0.00           H  
HETATM   70  H21 UNL     1       1.943   2.214   2.865  1.00  0.00           H  
HETATM   71  H22 UNL     1       1.139   3.468   1.768  1.00  0.00           H  
HETATM   72  H23 UNL     1       3.747   2.624   1.868  1.00  0.00           H  
HETATM   73  H24 UNL     1       1.502   2.861  -0.542  1.00  0.00           H  
HETATM   74  H25 UNL     1      -1.500  -0.089   0.573  1.00  0.00           H  
HETATM   75  H26 UNL     1      -3.734  -0.216   0.972  1.00  0.00           H  
HETATM   76  H27 UNL     1      -4.477   1.379  -2.304  1.00  0.00           H  
HETATM   77  H28 UNL     1      -5.993   3.333  -2.512  1.00  0.00           H  
HETATM   78  H29 UNL     1      -7.311   5.136   0.342  1.00  0.00           H  
HETATM   79  H30 UNL     1      -6.070   4.053   4.050  1.00  0.00           H  
HETATM   80  H31 UNL     1      -4.722   3.199   3.288  1.00  0.00           H  
HETATM   81  H32 UNL     1      -6.374   2.397   3.500  1.00  0.00           H  
HETATM   82  H33 UNL     1      -4.584   1.697   1.920  1.00  0.00           H  
HETATM   83  H34 UNL     1       2.804   1.289  -1.408  1.00  0.00           H  
HETATM   84  H35 UNL     1       1.465   1.191  -3.049  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.470  -1.489   0.363  1.00  0.00           H  
HETATM   86  H37 UNL     1      -5.955  -3.559   1.476  1.00  0.00           H  
HETATM   87  H38 UNL     1      -3.778  -6.495   1.268  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4   48
CONECT    4    5   53
CONECT    5    6   46   46
CONECT    6    7   34   54
CONECT    7    8   33   55
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   56   57
CONECT   12   13   25   44
CONECT   13   14
CONECT   14   15   23   58
CONECT   15   16
CONECT   16   17   19   59
CONECT   17   18   60   61
CONECT   18   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   23   65
CONECT   22   66
CONECT   23   24   67
CONECT   24   68
CONECT   25   26
CONECT   26   27   29   69
CONECT   27   28   70   71
CONECT   28   72
CONECT   29   30   44   73
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   74
CONECT   34   35   75
CONECT   35   36   36   43
CONECT   36   37   76
CONECT   37   38   38   77
CONECT   38   39   40
CONECT   39   78
CONECT   40   41   43   43
CONECT   41   42
CONECT   42   79   80   81
CONECT   43   82
CONECT   44   45   83
CONECT   45   84
CONECT   46   47   85
CONECT   47   48   48   86
CONECT   48   49
CONECT   49   87
END

HMDB0036978
     RDKit          3D
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)
 87 92  0  0  0  0  0  0  0  0999 V2000
   -1.0323   -5.3191   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -5.4677   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -4.3577   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -3.1726   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.1205   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.7819   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2068   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -0.9810   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.4781   -3.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.2281   -1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.3003   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.2420   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.9444   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.2364   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -0.4381   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.5256   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -0.2421   -2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991   -0.3264   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.4713    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    1.7778   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    0.2655    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352   -0.1066    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.7545    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.8285    2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.3592    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    1.4565    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.5695    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    2.9139    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.8748   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    2.0838   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    1.8571   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.7625    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.4692   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    0.2810   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    1.3994   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271    1.8785   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    2.9775   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    3.6052   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    4.6970   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    3.1501    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    3.8234    1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218    3.3310    3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    2.0731    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.8699   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.5016   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -2.3095    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -3.4764    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -4.5446    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496   -5.7493    1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -6.2489   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -4.5336   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -5.0425   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -3.1239   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.6089   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.6496   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.3378    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -2.3271   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.8449   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -1.5374   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0192   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464    0.7745   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8293   -0.9869   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    0.2345    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.8884   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    1.2327    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -0.0041    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.7618    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.6411    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.2433    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    2.2136    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    3.4682    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    2.6239    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.8608   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -0.0891    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.2155    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.3794   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926    3.3335   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3111    5.1362    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    4.0530    4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    3.1992    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    2.3974    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    1.6968    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    1.2895   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    1.1907   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -1.4885    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -3.5594    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -6.4951    1.2682 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  1  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
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 29 44  1  0
 44 45  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48  3  1  0
 34  6  1  0
 43 35  1  0
 33  7  1  0
 44 12  1  0
 23 14  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  1  0
 37 77  1  0
 39 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 49 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinic acid)	Generator

Chemical Formula

C₃₂H₃₈O₁₇

Average Molecular Weight

694.6339

Monoisotopic Molecular Weight

694.21089979

IUPAC Name

14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione

Traditional Name

14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3

InChI Key

TVWBWDIJOLFFCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Lignan glycoside
Stilbene glycoside
Cyclobutane lignan skeleton
Lignan lactone
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036978)
Cytoplasm (HMDB: HMDB0036978)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036978)

Source

Exogenous

Food

Food (HMDB: HMDB0036978)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0036978)
Poaceae (HMDB: HMDB0036978)

Not Available

Nutrient (HMDB: HMDB0036978)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.67 g/L	ALOGPS
logP	0.32	ALOGPS
logP	-1.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.85 m³·mol⁻¹	ChemAxon
Polarizability	67.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	255.064	31661259
DarkChem	[M-H]-	242.216	31661259
DeepCCS	[M+H]+	245.461	30932474
DeepCCS	[M-H]-	243.566	30932474
DeepCCS	[M-2H]-	276.804	30932474
DeepCCS	[M+Na]+	251.16	30932474
AllCCS	[M+H]+	246.4	32859911
AllCCS	[M+H-H2O]+	245.8	32859911
AllCCS	[M+NH4]+	247.0	32859911
AllCCS	[M+Na]+	247.2	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	242.3	32859911
AllCCS	[M+HCOO]-	245.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)	COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1	5542.9	Standard polar	33892256
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)	COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1	5096.0	Standard non polar	33892256
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)	COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1	5863.7	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 - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vr-7500009000-d93aabbad3b5ec4eebd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 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 - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 10V, Positive-QTOF	splash10-001i-0310090000-47923f38adf2a7879a31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 20V, Positive-QTOF	splash10-03e9-0900040000-dc9f8dfc5e5f2bff18aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 40V, Positive-QTOF	splash10-0002-0916000000-696551c937a69df67e86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 10V, Negative-QTOF	splash10-03dl-0700392000-4d721750fd05637aa8eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 20V, Negative-QTOF	splash10-03yr-0400390000-14e1f8002c49d61607c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 40V, Negative-QTOF	splash10-00sd-6209630000-0ec46b247aa776d1e89e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 10V, Negative-QTOF	splash10-01ox-0500149000-a758026c9b8058177a0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 20V, Negative-QTOF	splash10-0006-2000139000-d6d93796817ac0814a48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 40V, Negative-QTOF	splash10-05ox-2000396000-aa35851c65d88d3c6701	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 10V, Positive-QTOF	splash10-0002-0000069000-ac5c9b586b5f2d50b311	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 20V, Positive-QTOF	splash10-022j-0501494000-095123e35b1f852dcd64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) 40V, Positive-QTOF	splash10-00ke-8700495000-477017e1b5d7cd2f24cf	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015949

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752122

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 Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) (HMDB0036978)

MOL for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D MOL for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D SDF for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D-SDF for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

PDB for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D PDB for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

SMILES for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

INCHI for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

Structure for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D Structure for HMDB0036978 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra