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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:38:50 UTC

Update Date

2021-09-23 16:38:50 UTC

HMDB ID

HMDB0302292

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Amyrin-acetate

Description

Alpha-amyrin-acetate, also known as A-amyrin-acetic acid, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Alpha-amyrin-acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-amyrin-acetate can be found in burdock, guava, and mugwort, which makes alpha-amyrin-acetate a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241212582D          

 35 39  0  0  0  0            999 V2000
   -3.5652   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5652   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1362   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4218    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -0.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7073    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    1.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0071   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7216    2.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0071    2.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4361    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1527   -2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3744   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640   -3.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -1.6795    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
  3 35  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
 15 28  1  1  0  0  0
 18 29  1  1  0  0  0
 20 30  1  1  0  0  0
 19 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0302292
     RDKit          3D
alpha-Amyrin-acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.0901    2.1797    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    2.0569    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    2.9226    1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    0.9922    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.9204    0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3948    0.9746   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.0029   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.3612   -0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8665   -1.3406   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.6789    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.0954    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.8981    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -1.1275   -0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2376   -2.6051   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.2699   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.1140   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.1962   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    0.2925   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.5444   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0916    0.9148    0.7427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3294    2.0559    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    1.5188    0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3642    1.4720    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.8064   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747   -0.6123   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -0.5814   -1.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1565   -0.3321   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.9141   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.0521   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -0.9950   -0.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9868   -1.3286    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1408   -1.4555    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.2314    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    2.4704    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    2.9891    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    1.2563    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.7954    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.9530   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6230    1.7801   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    1.3074   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9949   -1.7735   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -1.7826    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7311   -1.8928    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2717   -2.9022   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4897    1.5417   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    2.1250   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3449    0.0937    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3866    1.9235    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8051    1.9551    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
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 19 20  1  0
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 20 22  1  0
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 29 30  1  0
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 32 34  1  0
 32  5  1  0
 15  8  1  0
 30 18  1  0
 30 13  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  1
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  9 43  1  0
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 34 85  1  0
 34 86  1  0
M  END

  Mrv0541 02241212582D          

 35 39  0  0  0  0            999 V2000
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   -4.2796   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0071    0.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3744   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640   -3.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -1.6795    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
  3 35  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
 15 28  1  1  0  0  0
 18 29  1  1  0  0  0
 20 30  1  1  0  0  0
 19 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302292

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24?,25?,26+,27+,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
UDXDFWBZZQHDRO-FUOVXSCPSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.282326320022435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-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>
7.61

> <JCHEM_LOGP>
7.8312382209999996

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037781644067545

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
141.1323

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302292
     RDKit          3D
alpha-Amyrin-acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.0901    2.1797    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    2.0569    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    2.9226    1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    0.9922    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.9204    0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3948    0.9746   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.0029   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.3612   -0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8665   -1.3406   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.6789    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.0954    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.8981    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -1.1275   -0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2376   -2.6051   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.2699   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.1140   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.1962   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    0.2925   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.5444   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0916    0.9148    0.7427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3294    2.0559    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    1.5188    0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3642    1.4720    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.8064   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747   -0.6123   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -0.5814   -1.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1565   -0.3321   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.9141   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.0521   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -0.9950   -0.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9868   -1.3286    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -0.3176    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.4555    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.2314    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    2.4704    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    2.9891    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    1.2563    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.7954    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.9530   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.1583   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.7801   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    1.3074   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -2.1854   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.8230   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -1.7735   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -1.7826    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.9942    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -0.2439    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.8928    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.3120    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -3.2778    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -2.7022   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.9022   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -0.7558   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.8911   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    1.5417   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    2.1250   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    1.4384   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    0.0937    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    3.0492    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.0764    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.9235    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    2.5865    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279    0.4689    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    1.9551    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    2.1718    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209    1.3296   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    0.8328   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -1.1000   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -1.1840    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.3132   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    0.2345   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    0.1563   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -2.5685   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -2.3851   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -3.0801   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.8562   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.4880    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.0227    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.8995    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.3051    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -2.4283    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -1.4207   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.7139    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -0.2132    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -1.1439    2.8006 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  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 10 32  1  0
 32 33  1  0
 32 34  1  0
 32  5  1  0
 15  8  1  0
 30 18  1  0
 30 13  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  6
 20 59  1  1
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 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
 28 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  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      -6.655  -0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.989  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.989  -2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.655  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.321  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.321  -0.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.988  -0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.988  -3.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.654  -2.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.654  -0.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.654   2.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.988   1.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.320  -0.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.320   1.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.013   2.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.013  -0.825   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.347  -0.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.347   1.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.347   4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.013   3.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.681   2.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.681   3.795   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.744  -4.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.885  -4.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.321   0.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.654   0.715   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.320  -1.595   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.013   0.715   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       2.681   0.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.320   4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.347   6.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.899  -3.825   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.411  -4.224   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.013  -5.711   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.322  -3.135   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   27                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   28                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   31                                                  
CONECT   20   15   19   30                                                  
CONECT   21   18   22                                                       
CONECT   22   19   21                                                       
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   13                                                            
CONECT   28   15                                                            
CONECT   29   18                                                            
CONECT   30   20                                                            
CONECT   31   19                                                            
CONECT   32   33                                                            
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35    3   33                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0302292
HETATM    1  C1  UNL     1       8.090   2.180   1.484  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.618   2.057   1.206  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.803   2.923   1.625  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.102   0.992   0.483  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.733   0.920   0.250  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.395   0.975  -1.240  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.886   1.003  -1.281  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.275  -0.361  -0.907  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.866  -1.341  -1.928  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.754  -0.679   0.456  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.757  -0.095   1.426  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.479  -0.898   1.316  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.003  -1.128  -0.105  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.238  -2.605  -0.491  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.782  -0.270  -1.079  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.264   1.114  -1.229  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.225   1.196  -1.097  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.028   0.293  -0.601  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.493   0.544  -0.552  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.092   0.915   0.743  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.329   2.056   1.342  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.479   1.519   0.410  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.364   1.472   1.630  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.127   0.806  -0.726  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.675  -0.612  -0.895  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.210  -0.581  -1.286  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.157  -0.332  -2.801  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.634  -1.914  -1.033  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.149  -2.052  -1.033  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.467  -0.995  -0.126  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.987  -1.329   1.260  1.00  0.00           C  
HETATM   32  C30 UNL     1       4.162  -0.318   0.783  1.00  0.00           C  
HETATM   33  C31 UNL     1       5.141  -1.456   0.446  1.00  0.00           C  
HETATM   34  C32 UNL     1       4.244  -0.231   2.320  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.638   2.470   0.564  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.214   2.989   2.215  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.481   1.256   1.955  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.189   1.795   0.712  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.742   1.953  -1.634  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.882   0.158  -1.744  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.623   1.780  -0.501  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.591   1.307  -2.291  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.368  -2.185  -1.475  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.437  -0.823  -2.731  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.995  -1.774  -2.510  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.764  -1.783   0.717  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.616   0.994   1.332  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.086  -0.244   2.488  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.731  -1.893   1.796  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.235  -0.312   1.937  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.224  -3.278   0.256  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.163  -2.702  -1.518  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.272  -2.902  -0.560  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.562  -0.756  -2.071  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.635   1.891  -0.573  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.490   1.542  -2.264  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.721   2.125  -1.458  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.741   1.438  -1.226  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.345   0.094   1.436  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.753   3.049   1.132  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.269   2.076   1.017  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.387   1.924   2.463  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.367   2.587   0.128  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.728   0.469   1.873  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.805   1.955   2.467  1.00  0.00           H  
HETATM   66  H32 UNL     1      -7.219   2.172   1.420  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.921   1.330  -1.695  1.00  0.00           H  
HETATM   68  H34 UNL     1      -7.226   0.833  -0.595  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.264  -1.100  -1.675  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.819  -1.184   0.046  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.094  -1.313  -3.340  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.236   0.234  -3.068  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.082   0.156  -3.152  1.00  0.00           H  
HETATM   74  H40 UNL     1      -3.975  -2.568  -1.914  1.00  0.00           H  
HETATM   75  H41 UNL     1      -4.165  -2.385  -0.182  1.00  0.00           H  
HETATM   76  H42 UNL     1      -1.952  -3.080  -0.690  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.827  -1.856  -2.093  1.00  0.00           H  
HETATM   78  H44 UNL     1      -2.139  -0.488   1.924  1.00  0.00           H  
HETATM   79  H45 UNL     1      -1.279  -2.023   1.806  1.00  0.00           H  
HETATM   80  H46 UNL     1      -2.938  -1.900   1.254  1.00  0.00           H  
HETATM   81  H47 UNL     1       6.079  -1.305   1.048  1.00  0.00           H  
HETATM   82  H48 UNL     1       4.735  -2.428   0.761  1.00  0.00           H  
HETATM   83  H49 UNL     1       5.470  -1.421  -0.606  1.00  0.00           H  
HETATM   84  H50 UNL     1       3.864   0.714   2.702  1.00  0.00           H  
HETATM   85  H51 UNL     1       5.354  -0.213   2.543  1.00  0.00           H  
HETATM   86  H52 UNL     1       3.880  -1.144   2.801  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   15
CONECT    9   43   44   45
CONECT   10   11   32   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   15   30
CONECT   14   51   52   53
CONECT   15   16   54
CONECT   16   17   55   56
CONECT   17   18   18   57
CONECT   18   19   30
CONECT   19   20   26   58
CONECT   20   21   22   59
CONECT   21   60   61   62
CONECT   22   23   24   63
CONECT   23   64   65   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   28
CONECT   27   71   72   73
CONECT   28   29   74   75
CONECT   29   30   76   77
CONECT   30   31
CONECT   31   78   79   80
CONECT   32   33   34
CONECT   33   81   82   83
CONECT   34   84   85   86
END

HMDB0302292
     RDKit          3D
alpha-Amyrin-acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.0901    2.1797    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    2.0569    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    2.9226    1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    0.9922    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.9204    0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3948    0.9746   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.0029   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.3612   -0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8665   -1.3406   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.6789    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.0954    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.8981    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -1.1275   -0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2376   -2.6051   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.2699   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.1140   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.1962   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    0.2925   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.5444   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0916    0.9148    0.7427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3294    2.0559    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    1.5188    0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3642    1.4720    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.8064   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747   -0.6123   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -0.5814   -1.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1565   -0.3321   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.9141   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.0521   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -0.9950   -0.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9868   -1.3286    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -0.3176    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.4555    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.2314    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    2.4704    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    2.9891    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    1.2563    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.7954    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.9530   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.1583   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.7801   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    1.3074   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -2.1854   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.8230   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -1.7735   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -1.7826    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.9942    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -0.2439    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.8928    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.3120    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -3.2778    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -2.7022   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.9022   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -0.7558   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.8911   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    1.5417   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    2.1250   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    1.4384   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    0.0937    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    3.0492    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.0764    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.9235    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    2.5865    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279    0.4689    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    1.9551    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    2.1718    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209    1.3296   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    0.8328   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -1.1000   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -1.1840    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.3132   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    0.2345   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    0.1563   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -2.5685   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -2.3851   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -3.0801   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.8562   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.4880    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.0227    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.8995    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.3051    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -2.4283    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -1.4207   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.7139    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -0.2132    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -1.1439    2.8006 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  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 10 32  1  0
 32 33  1  0
 32 34  1  0
 32  5  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,6AR,6BS,8ar,11R,12S,12ar,14BR)-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
a-Amyrin-acetate	Generator
a-Amyrin-acetic acid	Generator
alpha-Amyrin-acetic acid	Generator
Α-amyrin-acetate	Generator
Α-amyrin-acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₂

Average Molecular Weight

468.7541

Monoisotopic Molecular Weight

468.396730908

IUPAC Name

(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-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

(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@@]12C

InChI Identifier

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24?,25?,26+,27+,29-,30+,31-,32-/m1/s1

InChI Key

UDXDFWBZZQHDRO-FUOVXSCPSA-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302292)

Food

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Vegetable

Root vegetable

Burdock (FooDB: FOOD00017)

Herb and spice

Herb

Mugwort (FooDB: FOOD00020)

Process

Not Available

Role

Biological role

Anti-inflammatory (HMDB: HMDB0302292)
Anti nociceptive (HMDB: HMDB0302292)

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
logP	7.61	ALOGPS
logP	7.83	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.13 m³·mol⁻¹	ChemAxon
Polarizability	58.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	224.18	32859911
AllCCS	[M+H-H2O]+	222.607	32859911
AllCCS	[M+Na]+	226.032	32859911
AllCCS	[M+NH4]+	225.621	32859911
AllCCS	[M-H]-	214.315	32859911
AllCCS	[M+Na-2H]-	216.702	32859911
AllCCS	[M+HCOO]-	219.476	32859911
DeepCCS	[M-2H]-	252.66	30932474
DeepCCS	[M+Na]+	227.42	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 10V, Positive-QTOF	splash10-016r-0000900000-bb8500c3131fa5c7e145	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 20V, Positive-QTOF	splash10-0ar0-1234900000-df93285d887531405bc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 40V, Positive-QTOF	splash10-0lfr-2339400000-07f12bf07934ca40944c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 10V, Negative-QTOF	splash10-016r-0000900000-8fdad68f7f1ef3733fef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 20V, Negative-QTOF	splash10-00or-2000900000-db811ddbdf8ee9cd90ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 40V, Negative-QTOF	splash10-0a4i-5001900000-e5a3814faa32e3ec2a4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 10V, Positive-QTOF	splash10-0aor-0001900000-1d5cd2f615076406c092	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 20V, Positive-QTOF	splash10-0avi-0590600000-f436b03f4c04eb008894	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 40V, Positive-QTOF	splash10-0abi-1940000000-ffc540359a285fd11a24	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 10V, Negative-QTOF	splash10-0aor-9000800000-3a0a03305d8a497fa6a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-0ff751c763f70560bd1f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin-acetate 40V, Negative-QTOF	splash10-066r-6000900000-22bce85025fd4f64c873	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004066

KNApSAcK ID

Not Available

Chemspider ID

59696313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for alpha-Amyrin-acetate (HMDB0302292)

MOL for HMDB0302292 (alpha-Amyrin-acetate)

3D MOL for HMDB0302292 (alpha-Amyrin-acetate)

3D SDF for HMDB0302292 (alpha-Amyrin-acetate)

3D-SDF for HMDB0302292 (alpha-Amyrin-acetate)

PDB for HMDB0302292 (alpha-Amyrin-acetate)

3D PDB for HMDB0302292 (alpha-Amyrin-acetate)

SMILES for HMDB0302292 (alpha-Amyrin-acetate)

INCHI for HMDB0302292 (alpha-Amyrin-acetate)

Structure for HMDB0302292 (alpha-Amyrin-acetate)

3D Structure for HMDB0302292 (alpha-Amyrin-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra