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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:32:29 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034647

Secondary Accession Numbers

HMDB34647

Metabolite Identification

Common Name

Oleanderolide 3-acetate

Description

Oleanderolide 3-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Oleanderolide 3-acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241208402D          

 37 42  0  0  0  0            999 V2000
   -2.1572   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -2.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -0.7733    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 34  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 23  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 26  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 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  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 32  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 30  1  0  0  0  0
 21 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END

HMDB0034647
     RDKit          3D
Oleanderolide 3-acetate
 87 92  0  0  0  0  0  0  0  0999 V2000
    8.3447    0.3759   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    0.7784   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    1.3975    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    0.5080   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.8808   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.7487   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.4568   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.9576    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    1.9946    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.2839    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.4958    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -1.5530    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.3710    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.1898    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.7275    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    1.9441    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.6950    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    2.0450    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.3421    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.3986   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.1506   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.0348   -3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.0233   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -1.4557   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -0.4886   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.6797   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    1.8377   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.4217    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.1693   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.0022    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -2.1812   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -1.8125   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.7821    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -1.4302    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.3993    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -1.0554    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -1.3325   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.2243   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    0.0844   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -0.4824   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.4042    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    1.6307   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    2.8274   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.7950   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    2.4385   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.6662    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.6810    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5324    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.3358    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.3738   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -2.4245    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.5239    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.5015    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.0425    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.2739    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2182    2.4134   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    1.5287    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -1.8371   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -2.3827   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -1.0129   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -0.1046   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    2.3721   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    1.4258   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    2.4968   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.5189    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0643    1.3200    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3097   -1.2063   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3128   -2.3946   -0.8485 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  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 10 35  1  0
 35 36  1  0
 35 37  1  0
 35  5  1  0
 15  8  1  0
 30 19  1  0
 33 13  1  0
 33 19  1  0
 30 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
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  9 46  1  0
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 34 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END


  Mrv0541 02241208402D          

 37 42  0  0  0  0            999 V2000
   -2.1572   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4149    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5582    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -2.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -0.7733    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 34  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 23  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 26  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 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  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 32  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 30  1  0  0  0  0
 21 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034647

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3

> <INCHI_KEY>
SFSFDBPTPLSWRM-UHFFFAOYSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.7364

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
60.307867198671275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.949759807666666

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.932089866845573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.265903892241747

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
141.24640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034647
     RDKit          3D
Oleanderolide 3-acetate
 87 92  0  0  0  0  0  0  0  0999 V2000
    8.3447    0.3759   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    0.7784   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    1.3975    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    0.5080   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.8808   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.7487   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.4568   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.9576    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    1.9946    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.2839    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.4958    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -1.5530    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.3710    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.1898    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.7275    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    1.9441    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.6950    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    2.0450    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.3421    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.3986   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.1506   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.0348   -3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.0233   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -1.4557   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -0.4886   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.6797   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    1.8377   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.4217    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.1693   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.0022    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -2.1812   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -1.8125   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.7821    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -1.4302    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.3993    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -1.0554    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -1.3325   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.2243   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    0.0844   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -0.4824   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.4042    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    1.6307   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    2.8274   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.7950   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    2.4385   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.6662    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.6810    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5324    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.3358    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.3738   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -2.4245    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.5239    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.5015    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.0425    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.2739    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -0.2672    3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    0.2668   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.5343   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    2.6597    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    2.4134   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    1.5287    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -1.8371   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -2.3827   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -1.0129   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -0.1046   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    2.3721   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    1.4258   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    2.4968   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.5189    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    0.3934    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    1.3200    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    1.4218   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083    2.0515    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.3704    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -2.6441   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -3.0213   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.3262   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -2.7312   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -2.3162    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.8852    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.8097    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.3844    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -1.2345    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -1.9916    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -1.2063   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.1452   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -2.3946   -0.8485 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  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 10 35  1  0
 35 36  1  0
 35 37  1  0
 35  5  1  0
 15  8  1  0
 30 19  1  0
 33 13  1  0
 33 19  1  0
 30 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
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 28 70  1  0
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 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
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 34 80  1  0
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 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 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      -4.027  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.027  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.693  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.359  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.359  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.693  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.026  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.307  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.307  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.026  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.641  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.641   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.307   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.026   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.975  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.308  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.308   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.975   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.642   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.642   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.308   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.975   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.359   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.463  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.923  -5.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.307   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.641  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.152  -0.066   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.307   3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.538   5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.078   5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.642   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.278   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.444  -3.898   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.861  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.278  -3.898   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.861  -1.443   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   23                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   27                                             
CONECT   12   11   13   18   28                                             
CONECT   13   12   14   29                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   32                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30   31                                             
CONECT   22   18   21                                                       
CONECT   23    5                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   12   32                                                       
CONECT   29   13                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32   17   28   33                                                  
CONECT   33   32                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0034647
HETATM    1  C1  UNL     1       8.345   0.376  -1.926  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.249   0.778  -1.015  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.538   1.398   0.062  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.922   0.508  -1.288  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.843   0.881  -0.433  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.886   1.749  -1.176  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.453   1.457  -0.985  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.076   0.958   0.425  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.614   1.995   1.361  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.880  -0.284   0.652  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.018  -1.496   0.267  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.006  -1.553   1.392  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.067  -0.371   1.308  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.014   0.190   2.710  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.611   0.727   0.411  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.234   1.944   0.469  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.707   1.695   0.600  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.234   2.045   1.835  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.052   0.342   0.121  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.795   0.399  -1.299  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.807  -0.151  -2.030  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.152  -0.035  -3.227  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.517  -1.023  -1.022  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.846  -1.456  -1.447  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.950  -0.489  -1.392  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.771   0.680  -0.491  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.602   1.838  -1.035  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.309   0.422   0.919  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.343   1.169  -0.426  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.508   0.002   0.117  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.603  -2.181  -0.787  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.220  -1.813  -0.320  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.303  -0.782   0.790  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.027  -1.430   1.919  1.00  0.00           C  
HETATM   35  C30 UNL     1       4.195  -0.399   0.018  1.00  0.00           C  
HETATM   36  C31 UNL     1       5.208  -1.055   0.976  1.00  0.00           C  
HETATM   37  C32 UNL     1       4.189  -1.332  -1.201  1.00  0.00           C  
HETATM   38  H1  UNL     1       8.559   1.224  -2.621  1.00  0.00           H  
HETATM   39  H2  UNL     1       9.263   0.084  -1.370  1.00  0.00           H  
HETATM   40  H3  UNL     1       8.055  -0.482  -2.552  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.344   1.404   0.435  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.093   1.631  -2.283  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.170   2.827  -0.991  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.991   0.795  -1.744  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.904   2.438  -1.094  1.00  0.00           H  
HETATM   46  H9  UNL     1       1.922   2.666   1.842  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.374   2.681   0.874  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.215   1.532   2.206  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.044  -0.336   1.773  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.604  -1.374  -0.726  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.633  -2.424   0.304  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.509  -2.524   1.502  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.650  -1.502   2.330  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.959   0.042   3.216  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.221   1.274   2.762  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.760  -0.267   3.402  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.404   0.267  -0.610  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.018   2.534  -0.473  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.005   2.660   1.284  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.218   2.413  -0.116  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.992   1.529   2.133  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.768  -1.837  -2.508  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.120  -2.383  -0.863  1.00  0.00           H  
HETATM   64  H27 UNL     1      -6.898  -1.013  -1.070  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.207  -0.105  -2.424  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.963   2.372  -1.769  1.00  0.00           H  
HETATM   67  H30 UNL     1      -7.464   1.426  -1.609  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.966   2.497  -0.224  1.00  0.00           H  
HETATM   69  H32 UNL     1      -5.953  -0.519   1.339  1.00  0.00           H  
HETATM   70  H33 UNL     1      -7.422   0.393   0.862  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.064   1.320   1.523  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.018   1.422  -1.441  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.308   2.051   0.201  1.00  0.00           H  
HETATM   74  H37 UNL     1      -3.942  -0.370   1.028  1.00  0.00           H  
HETATM   75  H38 UNL     1      -2.450  -2.644  -1.814  1.00  0.00           H  
HETATM   76  H39 UNL     1      -3.068  -3.021  -0.221  1.00  0.00           H  
HETATM   77  H40 UNL     1      -0.731  -1.326  -1.216  1.00  0.00           H  
HETATM   78  H41 UNL     1      -0.706  -2.731  -0.091  1.00  0.00           H  
HETATM   79  H42 UNL     1      -2.649  -2.316   1.625  1.00  0.00           H  
HETATM   80  H43 UNL     1      -1.264  -1.885   2.619  1.00  0.00           H  
HETATM   81  H44 UNL     1      -2.662  -0.810   2.534  1.00  0.00           H  
HETATM   82  H45 UNL     1       5.345  -0.384   1.859  1.00  0.00           H  
HETATM   83  H46 UNL     1       6.170  -1.234   0.467  1.00  0.00           H  
HETATM   84  H47 UNL     1       4.755  -1.992   1.356  1.00  0.00           H  
HETATM   85  H48 UNL     1       3.310  -1.206  -1.826  1.00  0.00           H  
HETATM   86  H49 UNL     1       5.102  -1.145  -1.821  1.00  0.00           H  
HETATM   87  H50 UNL     1       4.313  -2.395  -0.848  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   15
CONECT    9   46   47   48
CONECT   10   11   35   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   33
CONECT   14   54   55   56
CONECT   15   16   57
CONECT   16   17   58   59
CONECT   17   18   19   60
CONECT   18   61
CONECT   19   20   30   33
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   30   31
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27   28   29
CONECT   27   66   67   68
CONECT   28   69   70   71
CONECT   29   30   72   73
CONECT   30   74
CONECT   31   32   75   76
CONECT   32   33   77   78
CONECT   33   34
CONECT   34   79   80   81
CONECT   35   36   37
CONECT   36   82   83   84
CONECT   37   85   86   87
END

HMDB0034647
     RDKit          3D
Oleanderolide 3-acetate
 87 92  0  0  0  0  0  0  0  0999 V2000
    8.3447    0.3759   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    0.7784   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    1.3975    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    0.5080   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.8808   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.7487   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.4568   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.9576    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    1.9946    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.2839    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.4958    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -1.5530    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.3710    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.1898    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.7275    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    1.9441    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.6950    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    2.0450    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.3421    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.3986   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.1506   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.0348   -3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.0233   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -1.4557   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -0.4886   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.6797   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    1.8377   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3089    0.4217    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.1693   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.0022    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -2.1812   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -1.8125   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.7821    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -1.4302    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.3993    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -1.0554    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -1.3325   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.2243   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    0.0844   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -0.4824   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.4042    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    1.6307   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    2.8274   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.7950   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    2.4385   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.6662    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.6810    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5324    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.3358    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.3738   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -2.4245    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.5239    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.5015    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.0425    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.2739    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -0.2672    3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    0.2668   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.5343   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    2.6597    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    2.4134   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    1.5287    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -1.8371   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -2.3827   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -1.0129   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -0.1046   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    2.3721   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    1.4258   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    2.4968   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.5189    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    0.3934    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    1.3200    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    1.4218   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083    2.0515    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.3704    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -2.6441   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -3.0213   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.3262   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -2.7312   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -2.3162    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.8852    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.8097    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.3844    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -1.2345    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -1.9916    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -1.2063   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.1452   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -2.3946   -0.8485 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
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  1 38  1  0
  1 39  1  0
  1 40  1  0
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  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
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 37 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oleanderolide 3-acetic acid	Generator
16-Hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Molecular Weight

514.7364

Monoisotopic Molecular Weight

514.36582471

IUPAC Name

16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate

Traditional Name

16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate

CAS Registry Number

62498-83-3

SMILES

CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C

InChI Identifier

InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3

InChI Key

SFSFDBPTPLSWRM-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034647)
Cell membrane (HMDB: HMDB0034647)

Cellular substructure

Extracellular (HMDB: HMDB0034647)
Membrane (HMDB: HMDB0034647)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034647)

Source

Endogenous

Endogenous (HMDB: HMDB0034647)

Plant

Plant (HMDB: HMDB0034647)

Animal

Animal (HMDB: HMDB0034647)

Exogenous

Food

Food (HMDB: HMDB0034647)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034647)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034647)

Cellular process

Cell signaling (HMDB: HMDB0034647)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034647)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034647)

Nutrient

Nutrient (HMDB: HMDB0034647)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034647)

Emulsifier (HMDB: HMDB0034647)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	301 - 303 °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	0.00018 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.95	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.25 m³·mol⁻¹	ChemAxon
Polarizability	60.31 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]+	216.426	31661259
DarkChem	[M-H]-	207.827	31661259
DeepCCS	[M-2H]-	253.826	30932474
DeepCCS	[M+Na]+	229.251	30932474
AllCCS	[M+H]+	226.9	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	228.1	32859911
AllCCS	[M+Na]+	228.4	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	219.9	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleanderolide 3-acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C	3304.4	Standard polar	33892256
Oleanderolide 3-acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C	3643.8	Standard non polar	33892256
Oleanderolide 3-acetate	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C	3934.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oleanderolide 3-acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O[Si](C)(C)C)C24OC(=O)C5(CCC(C)(C)CC52)CCC34C)C1(C)C	3825.6	Semi standard non polar	33892256
Oleanderolide 3-acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O[Si](C)(C)C(C)(C)C)C24OC(=O)C5(CCC(C)(C)CC52)CCC34C)C1(C)C	4032.1	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 - Oleanderolide 3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006y-2084900000-93e463f499576b756e69	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleanderolide 3-acetate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-5030490000-e77f3e4992db41576ff0	2017-10-06	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 - Oleanderolide 3-acetate 10V, Positive-QTOF	splash10-014i-0000960000-c0c2137560e181b92f72	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 20V, Positive-QTOF	splash10-0ab9-1001900000-1baf788e862a198687bb	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 40V, Positive-QTOF	splash10-000t-5318900000-3e2cb38e867c76252353	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 10V, Negative-QTOF	splash10-03di-1000970000-9509036a3a9aae0652df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 20V, Negative-QTOF	splash10-07r0-2000910000-8eb23562e881d41629f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 40V, Negative-QTOF	splash10-056r-4110900000-92b3a612f11067d5956f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 10V, Positive-QTOF	splash10-014i-0000290000-ee494fbb4ad493131d0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 20V, Positive-QTOF	splash10-06di-3529770000-950d9e0c4ec8700d93e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 40V, Positive-QTOF	splash10-0wn9-8507970000-1cfc6e6998a960a86552	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 10V, Negative-QTOF	splash10-03di-0000290000-528bb9f9cf4a8bac942e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 20V, Negative-QTOF	splash10-03di-1000190000-4c8f4b8fad150a814d90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleanderolide 3-acetate 40V, Negative-QTOF	splash10-03di-4000490000-d107f20e21a6ffaa44f0	2021-09-22	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

FDB013171

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

85319558

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 Oleanderolide 3-acetate (HMDB0034647)

MOL for HMDB0034647 (Oleanderolide 3-acetate)

3D MOL for HMDB0034647 (Oleanderolide 3-acetate)

3D SDF for HMDB0034647 (Oleanderolide 3-acetate)

3D-SDF for HMDB0034647 (Oleanderolide 3-acetate)

PDB for HMDB0034647 (Oleanderolide 3-acetate)

3D PDB for HMDB0034647 (Oleanderolide 3-acetate)

SMILES for HMDB0034647 (Oleanderolide 3-acetate)

INCHI for HMDB0034647 (Oleanderolide 3-acetate)

Structure for HMDB0034647 (Oleanderolide 3-acetate)

3D Structure for HMDB0034647 (Oleanderolide 3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra