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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:49:21 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036658

Secondary Accession Numbers

HMDB36658

Metabolite Identification

Common Name

alpha-Amyrin acetate

Description

alpha-Amyrin acetate, also known as a-amyrin acetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on alpha-Amyrin acetate.

Structure

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


  Mrv0541 02241217112D          

 34 38  0  0  0  0            999 V2000
   -0.3822   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0036658
     RDKit          3D
alpha-Amyrin acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.1438   -0.7308    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.0772    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478   -1.7427   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -0.6301    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.8640    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.6552    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.0316   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.8340   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.9351   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.3733   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.6466   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.6998    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.5232   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5104   -0.7705   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -1.9049    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1375   -0.6475    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.6275    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.9351   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.8607   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    0.2541   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.2783   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    1.3309   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1563    0.5453    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.1960    2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    1.7642    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.7392    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.5500    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    0.7450    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.4104   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.4946    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.8295   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    0.3672    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672   -1.0097    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -1.2433    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.4572   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6468    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.2384    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.7009    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -2.6944   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4259   -1.3737   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    0.0241   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.3493    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.7340   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    2.4960   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.6661   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3426   -1.4790   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2895   -1.8160   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5812   -0.4732   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.2040   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4327    0.4051    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -0.9110    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 13 14  1  0
 13 15  1  0
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 16 17  1  0
 17 18  2  0
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 29 30  1  0
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 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  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
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  9 44  1  0
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 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


  Mrv0541 02241217112D          

 34 38  0  0  0  0            999 V2000
   -0.3822   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0600   -0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4724   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036658

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C

> <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

> <INCHI_KEY>
UDXDFWBZZQHDRO-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.50863723766925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
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

$$$$

HMDB0036658
     RDKit          3D
alpha-Amyrin acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.1438   -0.7308    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.0772    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478   -1.7427   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -0.6301    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.8640    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.6552    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.0316   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.8340   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.9351   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.3733   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.6466   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.6998    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.5232   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.0077   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.7705   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -1.9049    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -1.8136    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.6475    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.6275    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.9351   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.8607   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    0.2541   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.2783   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    1.3309   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    0.8413    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.5453    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.1960    2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    1.7642    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.7392    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.5500    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    0.7450    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.4104   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.4946    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.8295   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    0.3672    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672   -1.0097    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -1.2433    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.4572   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6468    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.2384    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.7009    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -2.6944   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.6486   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -1.3737   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    0.0241   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.3493    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.7340   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    2.4960   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.6661   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    1.7797    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    2.0891   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.6940   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.4480   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.1620   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.8796    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -2.9026   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -2.7010    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -1.5231    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -1.4790   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -2.9148   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -1.7291   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -1.8160   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    0.6590   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.4732   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.2040   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    0.4457   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274    1.5684   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    2.2575   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513    1.6364    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -0.0653    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    0.4051    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -0.9110    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    0.7624    3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.0375    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    2.6354    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.8163   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    2.6522    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    1.8186    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    0.3055    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    0.3266    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.4957    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    2.4792    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    1.2843    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    0.0023   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.6714   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    1.2548   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 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  0
  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  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 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      -0.713  -3.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.606  -3.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.953  -3.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.979  -1.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.992  -1.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.645  -1.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.326  -0.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.298  -2.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.662  -0.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.688  -1.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.007  -0.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.354  -1.618   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.382  -3.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.727  -3.902   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.659  -0.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.685   0.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.032   1.369   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.352   0.576   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.699   1.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.725   2.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.405   3.653   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.069  -5.111   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.061  -3.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.088  -5.147   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.100   5.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.072   3.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.393   2.816   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.365   1.274   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.018   0.527   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.340  -0.263   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.748  -3.045   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.049  -3.111   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.393  -3.858   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.023  -1.572   0.000  0.00  0.00           C+0
CONECT    1    2   10   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7   15   31                                             
CONECT    5    6   29                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8   18                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   32                                                       
CONECT   15    4   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   13   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29    5   19   28   30                                             
CONECT   30   29                                                            
CONECT   31    4                                                            
CONECT   32   14   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0036658
HETATM    1  C1  UNL     1       8.144  -0.731   1.998  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.162  -1.077   0.930  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.448  -1.743  -0.082  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.874  -0.630   1.086  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.817  -0.864   0.175  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.771  -1.655   0.886  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.659  -2.032  -0.090  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.997  -0.834  -0.728  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.346  -0.935  -2.228  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.686   0.373  -0.164  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.069   1.647  -0.667  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.717   1.700   0.002  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.157   0.523  -0.355  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.841   1.008  -1.659  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.510  -0.770  -0.567  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.009  -1.905   0.341  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.488  -1.814   0.435  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.138  -0.648   0.572  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.616  -0.628   0.658  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.366  -0.935  -0.583  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.695  -1.861  -1.557  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.851   0.254  -1.378  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.954  -0.278  -2.304  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.480   1.331  -0.545  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.557   0.841   0.878  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.156   0.545   1.429  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.398   0.196   2.885  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.310   1.764   1.380  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.179   1.739   0.403  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.271   0.550   0.663  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.740   0.745   2.072  1.00  0.00           C  
HETATM   32  C30 UNL     1       4.164   0.410  -0.295  1.00  0.00           C  
HETATM   33  C31 UNL     1       4.636   1.495   0.698  1.00  0.00           C  
HETATM   34  C32 UNL     1       4.697   0.829  -1.621  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.052   0.367   2.169  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.167  -1.010   1.729  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.873  -1.243   2.962  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.197  -1.457  -0.668  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.245  -2.647   1.153  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.406  -1.238   1.820  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.028  -2.701   0.475  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.184  -2.694  -0.843  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.145  -1.649  -2.423  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.426  -1.374  -2.720  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.506   0.024  -2.692  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.484   0.349   0.937  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.956   1.734  -1.735  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.655   2.496  -0.289  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.261   2.666  -0.300  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.909   1.780   1.088  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.889   2.089  -1.736  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.089   0.694  -2.448  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.737   0.448  -1.888  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.094  -1.162  -1.560  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.395  -1.880   1.343  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.154  -2.903  -0.173  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.119  -2.701   0.405  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.837  -1.523   1.338  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.343  -1.479  -0.318  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.861  -2.915  -1.196  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.633  -1.729  -1.710  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.290  -1.816  -2.502  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.078   0.659  -2.053  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.581  -0.473  -3.318  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.382  -1.204  -1.870  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.813   0.446  -2.346  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.527   1.568  -0.850  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.907   2.257  -0.658  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.051   1.636   1.478  1.00  0.00           H  
HETATM   70  H36 UNL     1      -6.160  -0.065   0.915  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.433   0.405   3.221  1.00  0.00           H  
HETATM   72  H38 UNL     1      -4.269  -0.911   3.001  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.741   0.762   3.574  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.910   2.038   2.401  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.958   2.635   1.108  1.00  0.00           H  
HETATM   76  H42 UNL     1      -2.549   1.816  -0.614  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.562   2.652   0.606  1.00  0.00           H  
HETATM   78  H44 UNL     1      -0.682   1.819   2.350  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.236   0.306   2.262  1.00  0.00           H  
HETATM   80  H46 UNL     1      -1.527   0.327   2.769  1.00  0.00           H  
HETATM   81  H47 UNL     1       4.005   1.496   1.598  1.00  0.00           H  
HETATM   82  H48 UNL     1       4.646   2.479   0.168  1.00  0.00           H  
HETATM   83  H49 UNL     1       5.684   1.284   0.964  1.00  0.00           H  
HETATM   84  H50 UNL     1       4.876   0.002  -2.335  1.00  0.00           H  
HETATM   85  H51 UNL     1       4.122   1.671  -2.045  1.00  0.00           H  
HETATM   86  H52 UNL     1       5.730   1.255  -1.437  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

HMDB0036658
     RDKit          3D
alpha-Amyrin acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.1438   -0.7308    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.0772    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478   -1.7427   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -0.6301    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.8640    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.6552    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.0316   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.8340   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.9351   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.3733   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.6466   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.6998    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.5232   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.0077   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.7705   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -1.9049    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -1.8136    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.6475    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.6275    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.9351   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.8607   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    0.2541   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.2783   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    1.3309   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    0.8413    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.5453    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.1960    2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    1.7642    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.7392    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.5500    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    0.7450    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.4104   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.4946    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.8295   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    0.3672    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672   -1.0097    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -1.2433    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.4572   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6468    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.2384    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.7009    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -2.6944   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.6486   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -1.3737   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    0.0241   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.3493    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.7340   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    2.4960   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.6661   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    1.7797    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    2.0891   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.6940   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.4480   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.1620   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.8796    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -2.9026   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -2.7010    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -1.5231    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -1.4790   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -2.9148   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -1.7291   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -1.8160   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    0.6590   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.4732   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.2040   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    0.4457   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274    1.5684   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    2.2575   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513    1.6364    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -0.0653    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    0.4051    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -0.9110    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    0.7624    3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.0375    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    2.6354    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.8163   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    2.6522    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    1.8186    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    0.3055    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    0.3266    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.4957    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    2.4792    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    1.2843    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    0.0023   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.6714   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    1.2548   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 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  0
  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  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Amyrin acetate	Generator
a-Amyrin acetic acid	Generator
alpha-Amyrin acetic acid	Generator
Α-amyrin acetate	Generator
Α-amyrin acetic acid	Generator
-Amyrenyl acetate	HMDB
Acetate(3beta)-urs-12-en-3-ol	HMDB
alpha	HMDB
Amyrin acetate	HMDB
Urs-12-en-3beta-ol, acetate	HMDB
beta-Amyrin acetate	MeSH, HMDB
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
alpha-Amyrin acetate	MeSH
(3beta)-Olean-12-en-3-yl acetate	MeSH

Chemical Formula

C₃₂H₅₂O₂

Average Molecular Weight

468.7541

Monoisotopic Molecular Weight

468.396730908

IUPAC Name

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

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

863-76-3

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C

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

InChI Key

UDXDFWBZZQHDRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036658)
Cell membrane (HMDB: HMDB0036658)

Cellular substructure

Extracellular (HMDB: HMDB0036658)
Membrane (HMDB: HMDB0036658)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036658)

Source

Endogenous

Endogenous (HMDB: HMDB0036658)

Plant

Plant (HMDB: HMDB0036658)

Animal

Animal (HMDB: HMDB0036658)

Exogenous

Food

Food (HMDB: HMDB0036658)

Herb and spice

Herb

Mugwort (FooDB: FOOD00020)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036658)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036658)

Cellular process

Cell signaling (HMDB: HMDB0036658)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036658)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036658)

Nutrient

Nutrient (HMDB: HMDB0036658)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036658)

Emulsifier (HMDB: HMDB0036658)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 - 226 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.4e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
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	58.51 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
DarkChem	[M+H]+	207.72	31661259
DarkChem	[M-H]-	200.472	31661259
DeepCCS	[M-2H]-	252.005	30932474
DeepCCS	[M+Na]+	227.233	30932474
AllCCS	[M+H]+	224.3	32859911
AllCCS	[M+H-H2O]+	222.7	32859911
AllCCS	[M+NH4]+	225.7	32859911
AllCCS	[M+Na]+	226.1	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	216.7	32859911
AllCCS	[M+HCOO]-	219.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Amyrin acetate	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C	3492.5	Standard polar	33892256
alpha-Amyrin acetate	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C	3511.5	Standard non polar	33892256
alpha-Amyrin acetate	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C	3555.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amyrin acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-0004900000-f9309b15b531db4f4f69	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amyrin acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 10V, Positive-QTOF	splash10-016r-0000900000-c52bc7efb911593ee373	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 20V, Positive-QTOF	splash10-0ar0-1224900000-3e77bc4ebac53f742581	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 40V, Positive-QTOF	splash10-0v0r-3329400000-14ea98e63022fec99a69	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 10V, Positive-QTOF	splash10-016r-0000900000-c52bc7efb911593ee373	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 20V, Positive-QTOF	splash10-0ar0-1224900000-3e77bc4ebac53f742581	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 40V, Positive-QTOF	splash10-0v0r-3329400000-14ea98e63022fec99a69	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 10V, Negative-QTOF	splash10-016r-0000900000-86de0c94d352464cf19a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 20V, Negative-QTOF	splash10-00or-2000900000-70e30838d66f21527b00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 40V, Negative-QTOF	splash10-0a4i-5001900000-af664bd134356dfe105b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 10V, Negative-QTOF	splash10-016r-0000900000-86de0c94d352464cf19a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 20V, Negative-QTOF	splash10-00or-2000900000-70e30838d66f21527b00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 40V, Negative-QTOF	splash10-0a4i-5001900000-af664bd134356dfe105b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 10V, Positive-QTOF	splash10-0aor-0012900000-afe13d829e6192e769c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 20V, Positive-QTOF	splash10-0pvi-0390300000-0bf2e25b64a3563228c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 40V, Positive-QTOF	splash10-0abi-0960000000-bc1204c68e9f16b7808a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 10V, Negative-QTOF	splash10-0aor-9000800000-3a0a03305d8a497fa6a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-0ff751c763f70560bd1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin acetate 40V, Negative-QTOF	splash10-014i-5000900000-79f656f5ef421b17a6e6	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

FDB015584

KNApSAcK ID

C00036709

Chemspider ID

259299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

293754

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856261

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 alpha-Amyrin acetate (HMDB0036658)

MOL for HMDB0036658 (alpha-Amyrin acetate)

3D MOL for HMDB0036658 (alpha-Amyrin acetate)

3D SDF for HMDB0036658 (alpha-Amyrin acetate)

3D-SDF for HMDB0036658 (alpha-Amyrin acetate)

PDB for HMDB0036658 (alpha-Amyrin acetate)

3D PDB for HMDB0036658 (alpha-Amyrin acetate)

SMILES for HMDB0036658 (alpha-Amyrin acetate)

INCHI for HMDB0036658 (alpha-Amyrin acetate)

Structure for HMDB0036658 (alpha-Amyrin acetate)

3D Structure for HMDB0036658 (alpha-Amyrin acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra