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 21:32:27 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036404

Secondary Accession Numbers

HMDB36404

Metabolite Identification

Common Name

3beta-Acetoxy-19alpha-hydroxy-12-ursene

Description

3beta-Acetoxy-19alpha-hydroxy-12-ursene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3beta-Acetoxy-19alpha-hydroxy-12-ursene.

Structure

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


  Mrv0541 02241210592D          

 35 39  0  0  0  0            999 V2000
   -1.7785   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    2.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -0.8713    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
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  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 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END

HMDB0036404
     RDKit          3D
3beta-Acetoxy-19alpha-hydroxy-12-ursene
 87 91  0  0  0  0  0  0  0  0999 V2000
    7.8149    1.4065   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386    0.4023   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -0.8048   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    0.7508   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -0.1691   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.2963    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.0798    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.2331    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.7173    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.5403   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.2641   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.1419   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -1.1765    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -2.6045    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.1652    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.0182    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    1.2397    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.2654    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.6214    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -0.6062    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -1.1300    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607   -0.3924   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224    1.0466   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.7778   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    1.2728   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.6685   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.7004   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    2.9296    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.7449   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -2.1531    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.0832    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.4729    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -0.3181   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.7717   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -1.6094   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816    0.9115   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    2.2643   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    1.7987   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -1.1324   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -0.1502    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    1.3880    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.5763    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.1022    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    2.2764    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.8650    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    2.1887    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.6231    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.5662   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.7785   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -2.1566   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.8239   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -3.2472    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -3.1321    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -2.6236    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.7345    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.9538    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    1.9921    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    2.2650    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    1.0959    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -2.1216    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.4204    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -1.1862    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466   -0.9413   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.8365   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.4517    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    1.1268   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    2.8584   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.2573   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    1.2529   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    1.9542   -3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.8903   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    2.6689   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    1.7359   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    3.6421   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -2.6190   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.5245   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.5737   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -3.0259    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.7441    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.6072    3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -2.4474    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    0.3830   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    1.5098   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.2815   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -1.6894   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -1.5204   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -2.4798   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 10 33  1  0
 33 34  1  0
 33 35  1  0
 33  5  1  0
 15  8  1  0
 31 18  1  0
 31 13  1  0
 26 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
M  END


  Mrv0541 02241210592D          

 35 39  0  0  0  0            999 V2000
   -1.7785   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    2.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -0.8713    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
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  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 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036404

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O3/c1-20-12-15-28(5)18-19-30(7)22(26(28)32(20,9)34)10-11-24-29(6)16-14-25(35-21(2)33)27(3,4)23(29)13-17-31(24,30)8/h10,20,23-26,34H,11-19H2,1-9H3

> <INCHI_KEY>
MAVZHIDFSWDHNP-UHFFFAOYSA-N

> <FORMULA>
C32H52O3

> <MOLECULAR_WEIGHT>
484.7535

> <EXACT_MASS>
484.39164553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.11212047221363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
6.593984725999999

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11795603871915106

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
142.7374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036404
     RDKit          3D
3beta-Acetoxy-19alpha-hydroxy-12-ursene
 87 91  0  0  0  0  0  0  0  0999 V2000
    7.8149    1.4065   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386    0.4023   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -0.8048   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    0.7508   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -0.1691   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.2963    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.0798    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.2331    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.7173    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.5403   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.2641   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.1419   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -1.1765    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -2.6045    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.1652    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.0182    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    1.2397    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.2654    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.6214    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -0.6062    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -1.1300    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607   -0.3924   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224    1.0466   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.7778   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    1.2728   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.6685   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.7004   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    2.9296    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.7449   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -2.1531    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.0832    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.4729    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -0.3181   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.7717   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -1.6094   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816    0.9115   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    2.2643   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    1.7987   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -1.1324   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -0.1502    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    1.3880    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.5763    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.1022    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    2.2764    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.8650    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    2.1887    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.6231    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.5662   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.7785   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -2.1566   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.8239   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -3.2472    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -3.1321    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -2.6236    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.7345    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.9538    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    1.9921    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    2.2650    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    1.0959    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -2.1216    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.4204    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -1.1862    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466   -0.9413   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.8365   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.4517    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    1.1268   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    2.8584   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.2573   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    1.2529   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    1.9542   -3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.8903   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    2.6689   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    1.7359   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    3.6421   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -2.6190   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.5245   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.5737   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -3.0259    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.7441    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.6072    3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -2.4474    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    0.3830   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    1.5098   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.2815   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -1.6894   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -1.5204   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -2.4798   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 10 33  1  0
 33 34  1  0
 33 35  1  0
 33  5  1  0
 15  8  1  0
 31 18  1  0
 31 13  1  0
 26 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 35 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      -3.320  -1.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.320  -3.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.984  -3.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.651  -3.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.651  -1.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.984  -0.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.684  -3.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.018  -3.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.018  -1.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.684  -0.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.348  -0.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.348   0.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.018   1.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.684   0.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.678  -1.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.007  -0.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.007   0.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.678   1.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.332   1.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.332   2.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.007   3.737   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.678   2.975   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.658  -3.943   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.756  -5.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.212  -5.281   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.651  -0.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.018  -0.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.348  -2.401   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.332  -0.082   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.906   4.313   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.134   2.975   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.007   5.281   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.994  -3.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.332  -3.943   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.994  -1.626   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   18   21   30   31                                             
CONECT   23    2   33                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   17                                                            
CONECT   30   22                                                            
CONECT   31   22                                                            
CONECT   32   21                                                            
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0036404
HETATM    1  C1  UNL     1       7.815   1.407  -1.800  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.939   0.402  -1.134  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.299  -0.805  -0.964  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.685   0.751  -0.671  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.817  -0.169  -0.032  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.572   0.296   1.356  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.279  -0.080   1.976  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.080   0.233   1.053  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.264   1.717   0.803  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.329  -0.540  -0.199  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.152  -0.264  -1.104  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.033  -1.142  -0.564  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.040  -1.177   0.928  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.339  -2.604   1.334  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.796  -0.165   1.662  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.060   1.018   2.145  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.298   1.240   1.630  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.073   0.265   1.193  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.432   0.621   0.695  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.236  -0.606   0.439  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.746  -1.130   1.789  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.461  -0.392  -0.418  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.822   1.047  -0.548  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.675   1.778  -1.161  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.466   1.273  -2.569  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.409   1.669  -0.331  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.264   1.700  -1.286  1.00  0.00           C  
HETATM   28  O3  UNL     1      -3.347   2.930   0.332  1.00  0.00           O  
HETATM   29  C26 UNL     1      -3.477  -1.745  -0.171  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.255  -2.153   0.529  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.518  -1.083   1.280  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.599  -1.473   2.773  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.610  -0.318  -0.907  1.00  0.00           C  
HETATM   34  C31 UNL     1       3.566   0.772  -1.973  1.00  0.00           C  
HETATM   35  C32 UNL     1       3.807  -1.609  -1.748  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.782   0.911  -2.017  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.051   2.264  -1.106  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.358   1.799  -2.744  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.368  -1.132  -0.010  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.379  -0.150   2.013  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.762   1.388   1.444  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.111   0.576   2.860  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.272  -1.102   2.330  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.547   2.276   1.741  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.220   1.865   0.201  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.503   2.189   0.194  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.296  -1.623   0.103  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.406  -0.566  -2.134  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.849   0.779  -1.121  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.279  -2.157  -1.014  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.895  -0.824  -1.054  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.570  -3.247   0.460  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.461  -3.132   1.888  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.220  -2.624   1.994  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.099  -0.735   2.611  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.109   0.954   3.275  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.606   1.992   1.966  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.656   2.265   1.632  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.937   1.096   1.605  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.353  -2.122   2.037  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.455  -0.420   2.619  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.841  -1.186   1.829  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.347  -0.941  -0.009  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.322  -0.836  -1.447  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.056   1.452   0.457  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.704   1.127  -1.198  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.993   2.858  -1.299  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.071   0.257  -2.622  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.448   1.253  -3.102  1.00  0.00           H  
HETATM   70  H35 UNL     1      -3.827   1.954  -3.168  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.233   0.890  -2.014  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.314   2.669  -1.845  1.00  0.00           H  
HETATM   73  H38 UNL     1      -1.291   1.736  -0.760  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.376   3.642  -0.361  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.198  -2.619  -0.176  1.00  0.00           H  
HETATM   76  H41 UNL     1      -3.319  -1.524  -1.246  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.560  -2.574  -0.249  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.456  -3.026   1.186  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.193  -0.744   3.354  1.00  0.00           H  
HETATM   80  H45 UNL     1      -0.622  -1.607   3.229  1.00  0.00           H  
HETATM   81  H46 UNL     1      -2.139  -2.447   2.904  1.00  0.00           H  
HETATM   82  H47 UNL     1       3.715   0.383  -3.003  1.00  0.00           H  
HETATM   83  H48 UNL     1       4.388   1.510  -1.853  1.00  0.00           H  
HETATM   84  H49 UNL     1       2.575   1.281  -2.021  1.00  0.00           H  
HETATM   85  H50 UNL     1       4.863  -1.689  -2.032  1.00  0.00           H  
HETATM   86  H51 UNL     1       3.228  -1.520  -2.705  1.00  0.00           H  
HETATM   87  H52 UNL     1       3.407  -2.480  -1.228  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   15
CONECT    9   44   45   46
CONECT   10   11   33   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15   31
CONECT   14   52   53   54
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   18   58
CONECT   18   19   31
CONECT   19   20   26   59
CONECT   20   21   22   29
CONECT   21   60   61   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   26   67
CONECT   25   68   69   70
CONECT   26   27   28
CONECT   27   71   72   73
CONECT   28   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32
CONECT   32   79   80   81
CONECT   33   34   35
CONECT   34   82   83   84
CONECT   35   85   86   87
END

HMDB0036404
     RDKit          3D
3beta-Acetoxy-19alpha-hydroxy-12-ursene
 87 91  0  0  0  0  0  0  0  0999 V2000
    7.8149    1.4065   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386    0.4023   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -0.8048   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    0.7508   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -0.1691   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.2963    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.0798    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.2331    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.7173    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.5403   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.2641   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.1419   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -1.1765    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -2.6045    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.1652    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.0182    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    1.2397    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.2654    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.6214    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -0.6062    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -1.1300    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607   -0.3924   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224    1.0466   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.7778   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    1.2728   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.6685   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.7004   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    2.9296    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.7449   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -2.1531    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.0832    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.4729    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -0.3181   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.7717   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -1.6094   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816    0.9115   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    2.2643   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    1.7987   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -1.1324   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -0.1502    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    1.3880    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.5763    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.1022    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    2.2764    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.8650    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    2.1887    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.6231    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.5662   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.7785   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -2.1566   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.8239   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -3.2472    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -3.1321    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -2.6236    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.7345    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.9538    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    1.9921    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    2.2650    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    1.0959    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -2.1216    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.4204    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -1.1862    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466   -0.9413   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.8365   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.4517    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    1.1268   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    2.8584   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.2573   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    1.2529   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    1.9542   -3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.8903   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    2.6689   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    1.7359   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    3.6421   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -2.6190   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.5245   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.5737   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -3.0259    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.7441    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.6072    3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -2.4474    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    0.3830   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    1.5098   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.2815   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -1.6894   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -1.5204   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -2.4798   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 10 33  1  0
 33 34  1  0
 33 35  1  0
 33  5  1  0
 15  8  1  0
 31 18  1  0
 31 13  1  0
 26 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-Acetoxy-19a-hydroxy-12-ursene	Generator
3Β-acetoxy-19α-hydroxy-12-ursene	Generator
12-Hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₃

Average Molecular Weight

484.7535

Monoisotopic Molecular Weight

484.39164553

IUPAC Name

12-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

Traditional Name

12-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl acetate

CAS Registry Number

273223-68-0

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1(C)O

InChI Identifier

InChI=1S/C32H52O3/c1-20-12-15-28(5)18-19-30(7)22(26(28)32(20,9)34)10-11-24-29(6)16-14-25(35-21(2)33)27(3,4)23(29)13-17-31(24,30)8/h10,20,23-26,34H,11-19H2,1-9H3

InChI Key

MAVZHIDFSWDHNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036404)
Cell membrane (HMDB: HMDB0036404)

Cellular substructure

Extracellular (HMDB: HMDB0036404)
Membrane (HMDB: HMDB0036404)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036404)

Source

Endogenous

Endogenous (HMDB: HMDB0036404)

Plant

Plant (HMDB: HMDB0036404)

Animal

Animal (HMDB: HMDB0036404)

Exogenous

Food

Food (HMDB: HMDB0036404)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036404)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036404)

Cellular process

Cell signaling (HMDB: HMDB0036404)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036404)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036404)

Nutrient

Nutrient (HMDB: HMDB0036404)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036404)

Emulsifier (HMDB: HMDB0036404)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0001 g/L	ALOGPS
logP	7.3	ALOGPS
logP	6.59	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.74 m³·mol⁻¹	ChemAxon
Polarizability	59.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]+	211.021	31661259
DarkChem	[M-H]-	203.061	31661259
DeepCCS	[M-2H]-	256.584	30932474
DeepCCS	[M+Na]+	232.149	30932474
AllCCS	[M+H]+	225.8	32859911
AllCCS	[M+H-H2O]+	224.3	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.6	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-Acetoxy-19alpha-hydroxy-12-ursene	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1(C)O	3686.5	Standard polar	33892256
3beta-Acetoxy-19alpha-hydroxy-12-ursene	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1(C)O	3582.8	Standard non polar	33892256
3beta-Acetoxy-19alpha-hydroxy-12-ursene	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1(C)O	3726.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-Acetoxy-19alpha-hydroxy-12-ursene,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)(CCC(C)C4(C)O[Si](C)(C)C)CCC23C)C1(C)C	3638.8	Semi standard non polar	33892256
3beta-Acetoxy-19alpha-hydroxy-12-ursene,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)(CCC(C)C4(C)O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)C	3868.3	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 - 3beta-Acetoxy-19alpha-hydroxy-12-ursene GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-1004900000-18260e06d13932dedbc7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2001590000-153e885beff5b54ecb45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 10V, Positive-QTOF	splash10-0170-0000900000-44c82e2aadc1b537ebd4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 20V, Positive-QTOF	splash10-004i-0003900000-11691d8005e3d0d825a5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 40V, Positive-QTOF	splash10-066u-1029500000-cc0661ec4f92e126b9d6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 10V, Negative-QTOF	splash10-001l-0000900000-3f0f97ee19e1af7838ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 20V, Negative-QTOF	splash10-007o-2000900000-4b87aed1bad5c29857db	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 40V, Negative-QTOF	splash10-004l-4000900000-cbc0621517d75087059c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 10V, Negative-QTOF	splash10-0a59-9000800000-6f249d5fadda6ad2c5ea	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 20V, Negative-QTOF	splash10-0a4i-9000200000-8c207fef1b44ce846934	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 40V, Negative-QTOF	splash10-053u-7000900000-08ee1e0b6142ca610fe7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 10V, Positive-QTOF	splash10-004r-0001900000-f89c6565cb0e6727c2c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 20V, Positive-QTOF	splash10-044i-1291300000-7511f48be1e39b63a2ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Acetoxy-19alpha-hydroxy-12-ursene 40V, Positive-QTOF	splash10-00bi-1980000000-ded5f53827ea8f466893	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB015283

KNApSAcK ID

Not Available

Chemspider ID

35014139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751983

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

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 3beta-Acetoxy-19alpha-hydroxy-12-ursene (HMDB0036404)

MOL for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

3D MOL for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

3D SDF for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

3D-SDF for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

PDB for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

3D PDB for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

SMILES for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

INCHI for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

Structure for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

3D Structure for HMDB0036404 (3beta-Acetoxy-19alpha-hydroxy-12-ursene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra