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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:25 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029606

Secondary Accession Numbers

HMDB29606

Metabolite Identification

Common Name

Maslinic acid 3-O-b-D-glucoside

Description

Maslinic acid 3-O-b-D-glucoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Maslinic acid 3-O-b-D-glucoside.

Structure

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

  Mrv0541 02241209022D          

 45 50  0  0  0  0            999 V2000
    2.8579    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    0.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0029606
     RDKit          3D
Maslinic acid 3-O-b-D-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -8.3282   -1.7145    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.5552   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078    0.2105   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    0.4175    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4386    0.1697    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -0.3693    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -1.8431    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -2.4222    2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.6671    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.2716    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    0.1090    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    0.7518    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    2.1518    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -0.1070   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.8768   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.0315   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.4895   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.5834   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.2568   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -1.5884   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.7063   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.6285    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.3981   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.5799   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.3056    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.6760   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    1.1960    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    2.3130    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138    1.8900   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    0.1058    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    0.0020    3.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -1.2278    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -1.3358    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -1.5672    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -2.2286   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.6493   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    1.9849   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.5440   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    0.7087   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.7659   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.4707    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.8524   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.7472   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -0.0540    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -1.0153   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   -1.6194    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9200   -2.3054    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3276    2.2020   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
M  END

  Mrv0541 02241209022D          

 45 50  0  0  0  0            999 V2000
    2.8579    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    0.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029606

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)

> <INCHI_KEY>
MCHSLZNQYJXEPC-UHFFFAOYSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
71.90953323150264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.7490941806666664

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.205558044186468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259178209593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083555858512

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
167.39930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029606
     RDKit          3D
Maslinic acid 3-O-b-D-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -8.3282   -1.7145    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.5552   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078    0.2105   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    0.4175    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4386    0.1697    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -0.3693    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -1.8431    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -2.4222    2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.6671    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.2716    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    0.1090    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    0.7518    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    2.1518    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -0.1070   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.8768   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.0315   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.4895   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.5834   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.2568   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -1.5884   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.7063   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.6285    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.3981   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.5799   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.3056    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.6760   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    1.1960    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    2.3130    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138    1.8900   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    0.1058    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    0.0020    3.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -1.2278    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -1.3358    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -1.5672    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -2.2286   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.6493   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    1.9849   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.5440   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    0.7087   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.7659   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.4707    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.8524   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.7472   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -0.0540    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -1.0153   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   -1.6194    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101   -1.6801   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -2.6972    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894    0.3664   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891    1.1892   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6256   -0.3465   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450    1.4883    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442    0.3655    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493    1.1593    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -0.4558    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -3.3970    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.3093    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -0.3065    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -0.9842    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    0.6009    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    2.5068    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    2.2182    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.8860   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.4999   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.5254   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -2.1276   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.1396    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -1.4022   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.6676   -3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -2.3230   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -2.6014   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.3043    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -2.1731   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.5106    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -0.0723    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -0.0114    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    1.6192    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    3.0916    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    2.6964    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916    2.7301   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    0.3792    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -0.7178    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736   -2.0043    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111   -0.8817    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200   -2.3054    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -1.5686   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    2.8371   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    2.2020   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.9022    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    0.7372   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -0.4467   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    1.2799   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.1247   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    2.7613   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.9768    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    0.7213    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.3867    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.7759   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.7833   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    1.4006   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    0.9579   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -1.0678   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -2.0524   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 42 12  1  0
 42 17  1  0
 39 18  1  0
 34 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 45103  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       5.335   3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.000   0.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668   1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.333   0.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -0.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.668  -1.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.669   0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669  -0.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.000  -0.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.000  -2.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.668  -2.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.333  -3.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.001  -2.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.001  -1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.001   0.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.679   5.209   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.669   4.031   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.658   5.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.333  -0.589   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668  -1.359   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.000  -0.589   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.668  -2.899   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.000  -3.669   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.324  -4.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.333  -3.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.345  -4.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -1.359   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   0.181   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336   0.951   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -2.899   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.669  -3.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.001  -2.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.001  -1.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.669  -0.589   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  -1.359   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.669   0.951   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.001   1.721   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.336  -0.589   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336  -3.669   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.669  -5.209   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.438  -2.694   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6   13   15   45                                             
CONECT    8    9   21                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11   32                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    3    7   12   14                                             
CONECT   14   13                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18    6   17   19   23                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1    8   20   22                                             
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   34                                                       
CONECT   28   29                                                            
CONECT   29   17   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   10   31   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45    7                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0029606
HETATM    1  C1  UNL     1      -8.328  -1.714   0.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.399  -0.555  -0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.908   0.211  -1.333  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.412   0.417   1.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.439   0.170   2.120  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.112  -0.369   1.683  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.133  -1.843   1.886  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.138  -2.422   2.367  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.052  -2.667   1.560  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.005   0.272   2.455  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.626   0.109   1.841  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.701   0.752   0.471  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.224   2.152   0.732  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.644  -0.107  -0.279  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.248  -0.877  -1.231  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.841  -1.031  -1.716  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.882  -0.490  -0.672  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.550  -0.583  -1.012  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.626  -1.257  -2.397  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.211  -1.588  -0.089  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.684  -1.706  -0.227  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.235  -2.628   0.673  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.390  -0.398  -0.216  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.694  -0.580  -0.689  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.676  -0.306   0.251  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.563   0.676  -0.190  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.198   1.196   0.941  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.126   2.313   0.554  1.00  0.00           C  
HETATM   29  O6  UNL     1       9.114   1.890  -0.326  1.00  0.00           O  
HETATM   30  C24 UNL     1       7.886   0.106   1.730  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.411   0.002   3.035  1.00  0.00           O  
HETATM   32  C25 UNL     1       7.809  -1.228   1.025  1.00  0.00           C  
HETATM   33  O8  UNL     1       8.821  -1.336   0.043  1.00  0.00           O  
HETATM   34  C26 UNL     1       6.470  -1.567   0.472  1.00  0.00           C  
HETATM   35  O9  UNL     1       6.690  -2.229  -0.760  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.769   0.649  -1.085  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.334   1.985  -0.565  1.00  0.00           C  
HETATM   38  C29 UNL     1       3.349   0.544  -2.508  1.00  0.00           C  
HETATM   39  C30 UNL     1       1.282   0.709  -1.097  1.00  0.00           C  
HETATM   40  C31 UNL     1       0.844   1.766  -0.137  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.405   1.471   0.636  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.420   0.852  -0.279  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.717   1.747  -1.480  1.00  0.00           C  
HETATM   44  C35 UNL     1      -5.040  -0.054   0.169  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.982  -1.015  -0.483  1.00  0.00           C  
HETATM   46  H1  UNL     1      -8.755  -1.619   1.126  1.00  0.00           H  
HETATM   47  H2  UNL     1      -9.210  -1.680  -0.585  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.824  -2.697   0.007  1.00  0.00           H  
HETATM   49  H4  UNL     1      -8.989   0.366  -1.287  1.00  0.00           H  
HETATM   50  H5  UNL     1      -7.389   1.189  -1.398  1.00  0.00           H  
HETATM   51  H6  UNL     1      -7.626  -0.347  -2.269  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.345   1.488   0.670  1.00  0.00           H  
HETATM   53  H8  UNL     1      -8.444   0.366   1.484  1.00  0.00           H  
HETATM   54  H9  UNL     1      -6.249   1.159   2.627  1.00  0.00           H  
HETATM   55  H10 UNL     1      -6.901  -0.456   2.934  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.763  -3.397   2.226  1.00  0.00           H  
HETATM   57  H12 UNL     1      -4.212   1.309   2.785  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.943  -0.306   3.428  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.448  -0.984   1.794  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.911   0.601   2.518  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.688   2.507   1.665  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.278   2.218   0.975  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.978   2.886  -0.029  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.963  -1.500  -1.770  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.797  -0.525  -2.686  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.665  -2.128  -1.750  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.095  -1.140   0.236  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.697  -1.402  -2.707  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.166  -0.668  -3.180  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.260  -2.323  -2.333  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.775  -2.601  -0.190  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.004  -1.304   0.986  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.873  -2.173  -1.240  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.929  -2.511   1.591  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.489  -0.072   0.849  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.184  -0.011   1.184  1.00  0.00           H  
HETATM   77  H32 UNL     1       6.402   1.619   1.588  1.00  0.00           H  
HETATM   78  H33 UNL     1       7.493   3.092   0.060  1.00  0.00           H  
HETATM   79  H34 UNL     1       8.619   2.696   1.467  1.00  0.00           H  
HETATM   80  H35 UNL     1       9.492   2.730  -0.735  1.00  0.00           H  
HETATM   81  H36 UNL     1       8.961   0.379   1.798  1.00  0.00           H  
HETATM   82  H37 UNL     1       7.945  -0.718   3.461  1.00  0.00           H  
HETATM   83  H38 UNL     1       8.074  -2.004   1.796  1.00  0.00           H  
HETATM   84  H39 UNL     1       9.611  -0.882   0.379  1.00  0.00           H  
HETATM   85  H40 UNL     1       5.920  -2.305   1.093  1.00  0.00           H  
HETATM   86  H41 UNL     1       6.551  -1.569  -1.500  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.709   2.837  -0.814  1.00  0.00           H  
HETATM   88  H43 UNL     1       4.328   2.202  -1.068  1.00  0.00           H  
HETATM   89  H44 UNL     1       3.630   1.902   0.509  1.00  0.00           H  
HETATM   90  H45 UNL     1       2.600   0.737  -3.277  1.00  0.00           H  
HETATM   91  H46 UNL     1       3.880  -0.447  -2.629  1.00  0.00           H  
HETATM   92  H47 UNL     1       4.164   1.280  -2.680  1.00  0.00           H  
HETATM   93  H48 UNL     1       1.034   1.125  -2.128  1.00  0.00           H  
HETATM   94  H49 UNL     1       0.682   2.761  -0.619  1.00  0.00           H  
HETATM   95  H50 UNL     1       1.620   1.977   0.660  1.00  0.00           H  
HETATM   96  H51 UNL     1      -0.198   0.721   1.437  1.00  0.00           H  
HETATM   97  H52 UNL     1      -0.734   2.387   1.130  1.00  0.00           H  
HETATM   98  H53 UNL     1      -2.828   1.776  -1.703  1.00  0.00           H  
HETATM   99  H54 UNL     1      -1.416   2.783  -1.327  1.00  0.00           H  
HETATM  100  H55 UNL     1      -1.277   1.401  -2.416  1.00  0.00           H  
HETATM  101  H56 UNL     1      -5.449   0.958  -0.037  1.00  0.00           H  
HETATM  102  H57 UNL     1      -5.895  -1.068  -1.593  1.00  0.00           H  
HETATM  103  H58 UNL     1      -5.899  -2.052  -0.120  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   45
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   10   44
CONECT    7    8    8    9
CONECT    9   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   42
CONECT   13   61   62   63
CONECT   14   15   15   44
CONECT   15   16   64
CONECT   16   17   65   66
CONECT   17   18   42   67
CONECT   18   19   20   39
CONECT   19   68   69   70
CONECT   20   21   71   72
CONECT   21   22   23   73
CONECT   22   74
CONECT   23   24   36   75
CONECT   24   25
CONECT   25   26   34   76
CONECT   26   27
CONECT   27   28   30   77
CONECT   28   29   78   79
CONECT   29   80
CONECT   30   31   32   81
CONECT   31   82
CONECT   32   33   34   83
CONECT   33   84
CONECT   34   35   85
CONECT   35   86
CONECT   36   37   38   39
CONECT   37   87   88   89
CONECT   38   90   91   92
CONECT   39   40   93
CONECT   40   41   94   95
CONECT   41   42   96   97
CONECT   42   43
CONECT   43   98   99  100
CONECT   44   45  101
CONECT   45  102  103
END

HMDB0029606
     RDKit          3D
Maslinic acid 3-O-b-D-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -8.3282   -1.7145    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.5552   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078    0.2105   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    0.4175    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4386    0.1697    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -0.3693    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -1.8431    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -2.4222    2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.6671    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.2716    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    0.1090    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    0.7518    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    2.1518    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -0.1070   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.8768   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.0315   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.4895   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.5834   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.2568   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -1.5884   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.7063   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.6285    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.3981   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.5799   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.3056    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.6760   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    1.1960    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    2.3130    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138    1.8900   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    0.1058    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    0.0020    3.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -1.2278    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -1.3358    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -1.5672    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -2.2286   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.6493   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    1.9849   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.5440   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    0.7087   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.7659   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.4707    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.8524   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.7472   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -0.0540    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -1.0153   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   -1.6194    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101   -1.6801   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -2.6972    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894    0.3664   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891    1.1892   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6256   -0.3465   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450    1.4883    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442    0.3655    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493    1.1593    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -0.4558    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -3.3970    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.3093    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -0.3065    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -0.9842    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    0.6009    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    2.5068    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    2.2182    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.8860   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.4999   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.5254   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -2.1276   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.1396    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -1.4022   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.6676   -3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -2.3230   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -2.6014   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.3043    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -2.1731   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.5106    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -0.0723    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -0.0114    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    1.6192    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    3.0916    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    2.6964    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916    2.7301   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    0.3792    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -0.7178    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736   -2.0043    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111   -0.8817    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200   -2.3054    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -1.5686   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    2.8371   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    2.2020   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.9022    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    0.7372   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -0.4467   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    1.2799   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.1247   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    2.7613   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.9768    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    0.7213    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.3867    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.7759   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.7833   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    1.4006   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    0.9579   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -1.0678   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -2.0524   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 42 12  1  0
 42 17  1  0
 39 18  1  0
 34 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Maslinate 3-O-b-D-glucoside	Generator
Lucyoside O	HMDB
PHCH2-O-CO-Asn-(2S, 3S)- ahpba-pro-ile-NH-CH2-C6H11	HMDB
11-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₆H₅₈O₉

Average Molecular Weight

634.8403

Monoisotopic Molecular Weight

634.408083454

IUPAC Name

11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

163634-06-8

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)

InChI Key

MCHSLZNQYJXEPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029606)

Source

Exogenous

Exogenous (HMDB: HMDB0029606)

Food

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 183 °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	0.023 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.4 m³·mol⁻¹	ChemAxon
Polarizability	71.91 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.638	31661259
DarkChem	[M-H]-	233.884	31661259
DeepCCS	[M-2H]-	278.574	30932474
DeepCCS	[M+Na]+	253.842	30932474
AllCCS	[M+H]+	249.2	32859911
AllCCS	[M+H-H2O]+	248.5	32859911
AllCCS	[M+NH4]+	249.8	32859911
AllCCS	[M+Na]+	249.9	32859911
AllCCS	[M-H]-	223.1	32859911
AllCCS	[M+Na-2H]-	227.2	32859911
AllCCS	[M+HCOO]-	231.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Maslinic acid 3-O-b-D-glucoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3193.1	Standard polar	33892256
Maslinic acid 3-O-b-D-glucoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	4504.1	Standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5084.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Maslinic acid 3-O-b-D-glucoside,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5040.2	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5030.4	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5019.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5009.3	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4985.9	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4896.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4822.9	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4803.4	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #11	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4925.1	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #12	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4913.9	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #13	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4765.8	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #14	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4932.8	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #15	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4763.0	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4971.5	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4952.3	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4925.9	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4913.0	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4808.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4954.3	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #8	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4938.3	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4927.4	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4714.4	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #10	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4838.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #11	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4704.3	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #12	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4672.7	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #13	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4677.8	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #14	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4866.2	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #15	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4836.2	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #16	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4855.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #17	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4666.4	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #18	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4661.5	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #19	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4854.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4705.4	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #20	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4665.5	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4663.2	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4669.7	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4873.8	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4838.0	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4850.0	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #8	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4834.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,3TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4829.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5262.4	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5232.5	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5251.0	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5232.1	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5217.9	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,1TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5126.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5253.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5245.1	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #11	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5384.8	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #12	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5372.2	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #13	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5200.7	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #14	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5391.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #15	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5206.0	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5387.1	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5402.9	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5359.3	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5365.8	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5233.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5387.6	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #8	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5366.0	Semi standard non polar	33892256
Maslinic acid 3-O-b-D-glucoside,2TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5362.9	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 - Maslinic acid 3-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4403319000-a52b112dfcde74e73e06	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 3-O-b-D-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	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 - Maslinic acid 3-O-b-D-glucoside 10V, Positive-QTOF	splash10-05tr-0000925000-d93d1e443c03c502765f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 20V, Positive-QTOF	splash10-0adi-0100900000-2c04a0e09b8165a96c81	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 40V, Positive-QTOF	splash10-056r-1331900000-6886c7ab93816f90f420	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 10V, Negative-QTOF	splash10-0089-1200739000-96c6d794fee4603786ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 20V, Negative-QTOF	splash10-00fr-1100911000-0b4b04a3080f4621b7e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 40V, Negative-QTOF	splash10-05di-3000900000-0281b19094c370b8c573	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 10V, Negative-QTOF	splash10-001i-0000009000-60c308702e86093376c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 20V, Negative-QTOF	splash10-0089-2200917000-aa8f59e5b2f78be1b675	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 40V, Negative-QTOF	splash10-0abi-7100900000-8506c5da69774e8d9471	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 10V, Positive-QTOF	splash10-052r-0000739000-7f0304318ae1bf73c055	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 20V, Positive-QTOF	splash10-052r-1603936000-c1d6a8af5b58fe3557d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 3-O-b-D-glucoside 40V, Positive-QTOF	splash10-000i-2930400000-a11b845688009792d902	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000772

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

85117733

PDB ID

Not Available

ChEBI ID

176263

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Maslinic acid 3-O-b-D-glucoside (HMDB0029606)

MOL for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

3D MOL for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

3D SDF for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

3D-SDF for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

PDB for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

3D PDB for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

SMILES for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

INCHI for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

Structure for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

3D Structure for HMDB0029606 (Maslinic acid 3-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra