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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:35:24 UTC

Update Date

2021-09-26 22:59:44 UTC

HMDB ID

HMDB0249100

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Amyrin palmitate

Description

beta-Amyrin palmitate, also known as b-amyrin palmitic 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 significant number of articles have been published on beta-Amyrin palmitate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-amyrin palmitate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Amyrin palmitate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 02241223322D          

 48 52  0  0  0  0            999 V2000
    7.5002    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2135   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9282   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0249100
     RDKit          3D
beta-Amyrin palmitate
128132  0  0  0  0  0  0  0  0999 V2000
   13.9820   -2.8790   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1417   -3.0322    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265   -2.2771    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688   -0.8204   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -0.0966   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9610    1.3726   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    2.1341   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197    1.9791    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    2.7796    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459    2.3401   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    3.1274   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    3.2003    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    2.0478    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    0.9585    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.1583    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.7294    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -1.4646   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.4230    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.8732   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    0.3810   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.2947   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.6027   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.8692   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -0.9075    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.3185    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.6316    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    0.5579    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.6176    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.0595   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    0.6859   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    0.3996   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.5532   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    0.2551   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -1.2446   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2448   -1.8668   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7516   -2.9193   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0991   -2.5487    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3338   -0.8282   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8255    0.1040    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6315    0.9254    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2978    2.1872   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630    1.3378    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.7647    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    1.0368    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    2.5736    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.6765    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.6603    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -3.0860    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -2.8214   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6486   -3.7471   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895   -1.9563   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604   -4.1106    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6897   -2.6479    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630   -2.6946   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314   -2.3716    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5684   -0.3703    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7103   -0.6452   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.5606   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1825   -0.2759    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312    1.7916    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863    1.5206   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471    3.2100   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    1.7262   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    2.2796    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    0.9059    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    2.5947    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    3.8635    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    1.2730   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    2.6662   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    2.7917   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    4.1856   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    3.7591    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    4.0111   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    2.4522    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.6559   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    0.5405    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.3459    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.9018    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.2985    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.5082   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.7017   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    1.2106   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    1.3479   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    0.0030   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.9320   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -1.7352   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -2.7649   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.1172    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -2.4320    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -1.1462    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -0.2338    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -1.3408    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    2.1277    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    2.4334    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    1.2969    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -1.0136   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    1.7196   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.1419   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    0.0807   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337    0.6318   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7196   -1.5562   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1387   -1.7207   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -3.9001   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8425   -3.0851   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579   -2.5686   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0515   -2.4585    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8974   -3.6253    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2286   -2.1190    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5515   -0.3428   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2084   -1.3631   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4969   -0.5054    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6552    0.7528    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241223322D          

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M  END
> <DATABASE_ID>
HMDB0249100

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3

> <INCHI_KEY>
VFSRKCNYYCXRGI-UHFFFAOYSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.1262

> <EXACT_MASS>
664.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
89.00995013726859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.93

> <JCHEM_LOGP>
14.324194736666666

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.49869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249100
     RDKit          3D
beta-Amyrin palmitate
128132  0  0  0  0  0  0  0  0999 V2000
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   10.1825   -0.2759    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312    1.7916    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863    1.5206   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471    3.2100   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    1.7262   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    2.2796    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    0.9059    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    2.5947    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    3.8635    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    1.2730   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    2.6662   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    2.7917   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    4.1856   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    3.7591    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    4.0111   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    2.4522    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.6559   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    0.5405    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.3459    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.9018    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.2985    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.5082   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.7017   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    1.2106   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    1.3479   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    0.0030   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.9320   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -1.7352   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -2.7649   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.1172    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -2.4320    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -1.1462    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -0.2338    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -1.3408    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    2.1277    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    2.4334    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    1.2969    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -1.0136   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    1.7196   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    0.1419   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    0.0807   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337    0.6318   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7196   -1.5562   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1387   -1.7207   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -3.9001   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8425   -3.0851   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579   -2.5686   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0515   -2.4585    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8974   -3.6253    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2286   -2.1190    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5515   -0.3428   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2084   -1.3631   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4969   -0.5054    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6552    0.7528    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8087    3.0816   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0972    2.2478   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3701    2.2408   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    2.4575    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4265    1.0688    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.3420    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -0.2783    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    2.9762   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    2.8710   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680    3.0736    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.7152    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -2.4620    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -1.9541    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -3.3077   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -3.5402    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -3.7248    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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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      14.000   3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.000   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.666   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.333   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.333  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.666   3.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.666   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.332   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.666   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.332  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.000  -1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.666  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.666  -2.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.333  -3.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.001  -3.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.667  -3.079   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.668  -3.848   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.002  -3.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.002  -1.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.667  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.345  -5.028   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.336  -3.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.323  -5.028   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.344   5.028   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.332   3.848   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.322   5.028   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.102  -2.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.334  -3.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.000  -3.848   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.334  -1.539   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.668  -3.079   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.663  -3.848   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.995  -3.079   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.326  -3.848   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.660  -3.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.994  -3.848   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.328  -3.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.662  -3.848   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.996  -3.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.330  -3.848   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.664  -3.079   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.998  -3.848   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.332  -3.079   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.666  -3.848   0.000  0.00  0.00           C+0
CONECT    1    2   29                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6   14   16   31                                             
CONECT    8    9   29                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14    3    7   13   15                                             
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23   26                                                  
CONECT   19   20   32                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    6   18   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   18   20   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1    8   28   30                                             
CONECT   30   29                                                            
CONECT   31    7                                                            
CONECT   32   19   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0249100
HETATM    1  C1  UNL     1      13.982  -2.879  -0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.142  -3.032   0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.826  -2.277   0.170  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.069  -0.820  -0.059  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.743  -0.097  -0.226  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.961   1.373  -0.448  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.695   2.134  -0.629  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.820   1.979   0.588  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.549   2.780   0.444  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.746   2.340  -0.759  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.502   3.127  -0.938  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.485   3.200   0.105  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.712   2.048   0.584  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.497   0.958   1.197  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.572  -0.158   1.725  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.733  -0.729   0.648  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.226  -1.465  -0.229  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.410  -0.423   0.649  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.441  -0.873  -0.306  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.096   0.381  -0.916  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.383   0.295  -1.641  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.411  -0.603  -0.991  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.424  -1.869  -1.865  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.882  -0.907   0.396  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.918  -1.319   1.368  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.234  -0.632   1.325  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.260   0.558   0.337  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.430   1.618   0.983  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.783  -0.059  -0.918  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.265   0.686  -2.162  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.726   0.400  -2.180  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.400   0.553  -1.037  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.889   0.255  -1.040  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.964  -1.245  -1.097  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.245  -1.867  -0.711  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.752  -2.919  -1.659  1.00  0.00           C  
HETATM   37  C35 UNL     1      -9.099  -2.549   0.657  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.334  -0.828  -0.540  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.825   0.104   0.534  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.631   0.925   0.029  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.298   2.187  -0.543  1.00  0.00           C  
HETATM   42  C40 UNL     1      -7.863   1.338   1.229  1.00  0.00           C  
HETATM   43  C41 UNL     1      -6.510   0.765   1.386  1.00  0.00           C  
HETATM   44  C42 UNL     1      -5.679   1.037   0.150  1.00  0.00           C  
HETATM   45  C43 UNL     1      -5.716   2.574   0.009  1.00  0.00           C  
HETATM   46  C44 UNL     1      -0.623  -1.676   0.455  1.00  0.00           C  
HETATM   47  C45 UNL     1      -0.247  -1.660   1.959  1.00  0.00           C  
HETATM   48  C46 UNL     1      -0.583  -3.086   0.054  1.00  0.00           C  
HETATM   49  H1  UNL     1      13.299  -2.821  -1.775  1.00  0.00           H  
HETATM   50  H2  UNL     1      14.649  -3.747  -0.965  1.00  0.00           H  
HETATM   51  H3  UNL     1      14.589  -1.956  -0.862  1.00  0.00           H  
HETATM   52  H4  UNL     1      12.960  -4.111   0.482  1.00  0.00           H  
HETATM   53  H5  UNL     1      13.690  -2.648   1.208  1.00  0.00           H  
HETATM   54  H6  UNL     1      11.263  -2.695  -0.683  1.00  0.00           H  
HETATM   55  H7  UNL     1      11.231  -2.372   1.108  1.00  0.00           H  
HETATM   56  H8  UNL     1      12.568  -0.370   0.826  1.00  0.00           H  
HETATM   57  H9  UNL     1      12.710  -0.645  -0.964  1.00  0.00           H  
HETATM   58  H10 UNL     1      10.193  -0.561  -1.059  1.00  0.00           H  
HETATM   59  H11 UNL     1      10.182  -0.276   0.733  1.00  0.00           H  
HETATM   60  H12 UNL     1      11.531   1.792   0.416  1.00  0.00           H  
HETATM   61  H13 UNL     1      11.586   1.521  -1.356  1.00  0.00           H  
HETATM   62  H14 UNL     1       9.847   3.210  -0.819  1.00  0.00           H  
HETATM   63  H15 UNL     1       9.196   1.726  -1.540  1.00  0.00           H  
HETATM   64  H16 UNL     1       9.411   2.280   1.464  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.528   0.906   0.713  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.924   2.595   1.344  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.783   3.864   0.415  1.00  0.00           H  
HETATM   68  H20 UNL     1       6.723   1.273  -0.842  1.00  0.00           H  
HETATM   69  H21 UNL     1       7.407   2.666  -1.669  1.00  0.00           H  
HETATM   70  H22 UNL     1       5.080   2.792  -1.944  1.00  0.00           H  
HETATM   71  H23 UNL     1       5.863   4.186  -1.222  1.00  0.00           H  
HETATM   72  H24 UNL     1       4.971   3.759   0.985  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.734   4.011  -0.258  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.925   2.452   1.306  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.112   1.656  -0.307  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.225   0.541   0.517  1.00  0.00           H  
HETATM   77  H29 UNL     1       5.018   1.346   2.095  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.241  -0.902   2.204  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.968   0.298   2.535  1.00  0.00           H  
HETATM   80  H32 UNL     1       1.002  -1.508  -1.013  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.688   0.702  -1.667  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.064   1.211  -0.161  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.769   1.348  -1.740  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.171   0.003  -2.711  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.571  -1.932  -2.538  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.305  -1.735  -2.567  1.00  0.00           H  
HETATM   87  H39 UNL     1      -2.688  -2.765  -1.297  1.00  0.00           H  
HETATM   88  H40 UNL     1      -1.510   0.117   0.745  1.00  0.00           H  
HETATM   89  H41 UNL     1      -3.107  -2.432   1.375  1.00  0.00           H  
HETATM   90  H42 UNL     1      -2.494  -1.146   2.404  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.551  -0.234   2.290  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.987  -1.341   0.876  1.00  0.00           H  
HETATM   93  H45 UNL     1      -2.705   2.128   0.357  1.00  0.00           H  
HETATM   94  H46 UNL     1      -4.136   2.433   1.336  1.00  0.00           H  
HETATM   95  H47 UNL     1      -3.032   1.297   1.995  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.438  -1.014  -0.970  1.00  0.00           H  
HETATM   97  H49 UNL     1      -3.978   1.720  -2.222  1.00  0.00           H  
HETATM   98  H50 UNL     1      -3.784   0.142  -3.033  1.00  0.00           H  
HETATM   99  H51 UNL     1      -6.222   0.081  -3.080  1.00  0.00           H  
HETATM  100  H52 UNL     1      -8.234   0.632  -2.049  1.00  0.00           H  
HETATM  101  H53 UNL     1      -7.720  -1.556  -2.151  1.00  0.00           H  
HETATM  102  H54 UNL     1      -7.139  -1.721  -0.487  1.00  0.00           H  
HETATM  103  H55 UNL     1      -9.265  -3.900  -1.473  1.00  0.00           H  
HETATM  104  H56 UNL     1     -10.843  -3.085  -1.449  1.00  0.00           H  
HETATM  105  H57 UNL     1      -9.658  -2.569  -2.691  1.00  0.00           H  
HETATM  106  H58 UNL     1     -10.051  -2.459   1.235  1.00  0.00           H  
HETATM  107  H59 UNL     1      -8.897  -3.625   0.506  1.00  0.00           H  
HETATM  108  H60 UNL     1      -8.229  -2.119   1.212  1.00  0.00           H  
HETATM  109  H61 UNL     1     -10.551  -0.343  -1.491  1.00  0.00           H  
HETATM  110  H62 UNL     1     -11.208  -1.363  -0.085  1.00  0.00           H  
HETATM  111  H63 UNL     1      -9.497  -0.505   1.390  1.00  0.00           H  
HETATM  112  H64 UNL     1     -10.655   0.753   0.863  1.00  0.00           H  
HETATM  113  H65 UNL     1      -8.809   3.082  -0.107  1.00  0.00           H  
HETATM  114  H66 UNL     1      -9.097   2.248  -1.646  1.00  0.00           H  
HETATM  115  H67 UNL     1     -10.370   2.241  -0.317  1.00  0.00           H  
HETATM  116  H68 UNL     1      -7.794   2.458   1.323  1.00  0.00           H  
HETATM  117  H69 UNL     1      -8.426   1.069   2.182  1.00  0.00           H  
HETATM  118  H70 UNL     1      -5.999   1.342   2.212  1.00  0.00           H  
HETATM  119  H71 UNL     1      -6.510  -0.278   1.711  1.00  0.00           H  
HETATM  120  H72 UNL     1      -4.791   2.976  -0.447  1.00  0.00           H  
HETATM  121  H73 UNL     1      -6.513   2.871  -0.703  1.00  0.00           H  
HETATM  122  H74 UNL     1      -5.968   3.074   0.964  1.00  0.00           H  
HETATM  123  H75 UNL     1      -0.507  -0.715   2.429  1.00  0.00           H  
HETATM  124  H76 UNL     1      -0.863  -2.462   2.417  1.00  0.00           H  
HETATM  125  H77 UNL     1       0.807  -1.954   2.084  1.00  0.00           H  
HETATM  126  H78 UNL     1      -0.379  -3.308  -1.013  1.00  0.00           H  
HETATM  127  H79 UNL     1       0.334  -3.540   0.557  1.00  0.00           H  
HETATM  128  H80 UNL     1      -1.396  -3.725   0.434  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   46   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   24   29
CONECT   23   85   86   87
CONECT   24   25   46   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   29   44
CONECT   28   93   94   95
CONECT   29   30   96
CONECT   30   31   97   98
CONECT   31   32   32   99
CONECT   32   33   44
CONECT   33   34   40  100
CONECT   34   35  101  102
CONECT   35   36   37   38
CONECT   36  103  104  105
CONECT   37  106  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41   42
CONECT   41  113  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45
CONECT   45  120  121  122
CONECT   46   47   48
CONECT   47  123  124  125
CONECT   48  126  127  128
END

HMDB0249100
     RDKit          3D
beta-Amyrin palmitate
128132  0  0  0  0  0  0  0  0999 V2000
   13.9820   -2.8790   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1417   -3.0322    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265   -2.2771    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688   -0.8204   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -0.0966   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9610    1.3726   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    2.1341   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197    1.9791    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    2.7796    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459    2.3401   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    3.1274   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    3.2003    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    2.0478    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    0.9585    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.1583    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.7294    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -1.4646   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.4230    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.8732   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    0.3810   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.2947   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.6027   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.8692   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -0.9075    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.3185    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.6316    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    0.5579    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.6176    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.0595   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    0.6859   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    0.3996   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.5532   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    0.2551   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -1.2446   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2448   -1.8668   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7516   -2.9193   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0991   -2.5487    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3338   -0.8282   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8255    0.1040    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6315    0.9254    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2978    2.1872   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630    1.3378    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.7647    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    1.0368    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    2.5736    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.6765    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.6603    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -3.0860    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -2.8214   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6486   -3.7471   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895   -1.9563   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604   -4.1106    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6897   -2.6479    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630   -2.6946   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314   -2.3716    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5684   -0.3703    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7103   -0.6452   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.5606   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1825   -0.2759    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312    1.7916    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863    1.5206   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471    3.2100   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    1.7262   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    2.2796    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    0.9059    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    2.5947    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    3.8635    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    1.2730   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    2.6662   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    2.7917   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    4.1856   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    3.7591    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    4.0111   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    2.4522    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.6559   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    0.5405    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.3459    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.9018    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.2985    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.5082   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.7017   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    1.2106   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    1.3479   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    0.0030   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.9320   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3336   -3.5402    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -3.7248    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Amyrin palmitate	Generator
b-Amyrin palmitic acid	Generator
beta-Amyrin palmitic acid	Generator
Β-amyrin palmitate	Generator
Β-amyrin palmitic acid	Generator

Chemical Formula

C₄₆H₈₀O₂

Average Molecular Weight

665.1262

Monoisotopic Molecular Weight

664.615831804

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

InChI Identifier

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3

InChI Key

VFSRKCNYYCXRGI-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
Fatty acid ester
Fatty acyl
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249100)

Food

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

Process

Not Available

Role

Biological role

Anti depressant (HMDB: HMDB0249100)
Anti hepatotoxic (HMDB: HMDB0249100)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Sedative (HMDB: HMDB0249100)

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	10.93	ALOGPS
logP	14.32	ChemAxon
logS	-7.7	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	16	ChemAxon
Refractivity	205.5 m³·mol⁻¹	ChemAxon
Polarizability	89.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	294.757	30932474
DeepCCS	[M+Na]+	270.092	30932474
AllCCS	[M+H]+	287.0	32859911
AllCCS	[M+H-H2O]+	286.6	32859911
AllCCS	[M+NH4]+	287.4	32859911
AllCCS	[M+Na]+	287.5	32859911
AllCCS	[M-H]-	205.6	32859911
AllCCS	[M+Na-2H]-	211.8	32859911
AllCCS	[M+HCOO]-	218.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Amyrin palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C	4391.2	Standard polar	33892256
beta-Amyrin palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C	4864.1	Standard non polar	33892256
beta-Amyrin palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C	4816.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 10V, Positive-QTOF	splash10-014i-0140509000-afef3dcecf1a1fd0fc71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 20V, Positive-QTOF	splash10-0a6s-3454913000-73694b13e8b355c3cb28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 40V, Positive-QTOF	splash10-0002-3629012000-1cbbbbf7eb564b4499c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 10V, Negative-QTOF	splash10-03di-0020509000-0ea466a65566710fd9ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 20V, Negative-QTOF	splash10-01t9-0040903000-f4fc12aad3fdc8f4e445	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 40V, Negative-QTOF	splash10-0a6u-2021900000-e2a6e88d4359e964100d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 10V, Positive-QTOF	splash10-066r-3000609000-9769cf7bdb16c034696b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 20V, Positive-QTOF	splash10-0a4l-9272202000-caf2db709b268c492d23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 40V, Positive-QTOF	splash10-000l-6910000000-8e48895f912a00a91268	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 10V, Negative-QTOF	splash10-03di-0000009000-22979524ae5f942856d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 20V, Negative-QTOF	splash10-03di-0020209000-50f90ac467d5522825d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amyrin palmitate 40V, Negative-QTOF	splash10-004i-4820955000-f864795324da1dc83003	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB007028

KNApSAcK ID

C00045240

Chemspider ID

26503597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13915598

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for beta-Amyrin palmitate (HMDB0249100)

MOL for HMDB0249100 (beta-Amyrin palmitate)

3D MOL for HMDB0249100 (beta-Amyrin palmitate)

3D SDF for HMDB0249100 (beta-Amyrin palmitate)

3D-SDF for HMDB0249100 (beta-Amyrin palmitate)

PDB for HMDB0249100 (beta-Amyrin palmitate)

3D PDB for HMDB0249100 (beta-Amyrin palmitate)

SMILES for HMDB0249100 (beta-Amyrin palmitate)

INCHI for HMDB0249100 (beta-Amyrin palmitate)

Structure for HMDB0249100 (beta-Amyrin palmitate)

3D Structure for HMDB0249100 (beta-Amyrin palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra