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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:13:03 UTC

Update Date

2021-09-26 22:51:28 UTC

HMDB ID

HMDB0244015

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Triacontanol

Description

1-Triacontanol, also known as myricyl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1-triacontanol is considered to be a fatty alcohol. Based on a literature review very few articles have been published on 1-Triacontanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-triacontanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Triacontanol 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 02241221292D          

 31 30  0  0  0  0            999 V2000
   16.6105  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 30 31  1  0  0  0  0
M  END

HMDB0244015
     RDKit          3D
1-Triacontanol
 93 92  0  0  0  0  0  0  0  0999 V2000
  -10.8897    2.4007    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2343    1.2256    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.5669   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761    1.8885   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5744    0.7304    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    1.0906   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -0.0611    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435   -1.2875   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942   -1.2494   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -0.9618   -2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.8370   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -2.0167   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.7889   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2373   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -1.2291   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.6489   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5667   -2.1227   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9017   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.2311   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.0156    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.3489    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -1.4871    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -1.8151    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.8102    3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7624   -0.1338    3.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    0.7398    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662    1.4146    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    2.2874    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913    2.9364   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.7707   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7878    2.4674    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3451    2.2766    3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3207    1.0026    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1274    0.6408   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2027    2.7152    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2403    2.2869   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8716   -0.1262   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    0.4429    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    1.4553   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891    1.9238    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346   -0.3280    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.2269    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -2.1055   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133   -1.6765   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1768   -0.6590   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -2.3042   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.1279   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -0.9548   -3.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8511   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.4448   -3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -2.7362   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -2.5411   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    0.0226   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -1.0341    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    0.1112   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.6927   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.6814   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.1406   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.8122   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.2321   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -3.6029   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -2.9419   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -2.9380   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.9990   -3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.4999   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -0.0934   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.5206    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.0409   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.2370   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    0.8750    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.5264    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -0.6603    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -2.4447    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295   -1.3894    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -2.7748    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -2.2001    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -1.3264    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -0.0151    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315   -0.8428    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457    0.5181    3.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    0.3310    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    1.6123    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823    0.6316    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3195    1.9806    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194    3.0633    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    1.6814   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.0969   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2790    3.4806    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    3.4138   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
M  END


  Mrv0541 02241221292D          

 31 30  0  0  0  0            999 V2000
   16.6105  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244015

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3

> <INCHI_KEY>
REZQBEBOWJAQKS-UHFFFAOYSA-N

> <FORMULA>
C30H62O

> <MOLECULAR_WEIGHT>
438.8127

> <EXACT_MASS>
438.480066606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41043387154907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontan-1-ol

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
12.364107236

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
141.7609

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244015
     RDKit          3D
1-Triacontanol
 93 92  0  0  0  0  0  0  0  0999 V2000
  -10.8897    2.4007    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2343    1.2256    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.5669   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761    1.8885   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5744    0.7304    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    1.0906   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -0.0611    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435   -1.2875   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942   -1.2494   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -0.9618   -2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.8370   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -2.0167   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.7889   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2373   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -1.2291   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.6489   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -2.6417   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -2.1227   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9017   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.2311   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.0156    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.3489    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -1.4871    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -1.8151    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.8102    3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7624   -0.1338    3.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    0.7398    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662    1.4146    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    2.2874    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913    2.9364   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.7707   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7878    2.4674    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3451    2.2766    3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2420    3.3161    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6689    0.3498    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3207    1.0026    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5126    2.4229   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1274    0.6408   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2027    2.7152    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2403    2.2869   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8716   -0.1262   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    0.4429    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    1.4553   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891    1.9238    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346   -0.3280    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.2269    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -2.1055   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133   -1.6765   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1768   -0.6590   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -2.3042   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.1279   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -0.9548   -3.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8511   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.4448   -3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -2.7362   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -2.5411   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    0.0226   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -1.0341    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    0.1112   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.6927   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.6814   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.1406   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.8122   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.2321   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -3.6029   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -2.9419   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -2.9380   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.9990   -3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.4999   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -0.0934   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.5206    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.0409   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.2370   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    0.8750    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.5264    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -0.6603    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -2.4447    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295   -1.3894    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -2.7748    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -2.2001    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -1.3264    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -0.0151    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315   -0.8428    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457    0.5181    3.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    0.3310    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    1.6123    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823    0.6316    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3195    1.9806    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194    3.0633    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    1.6814   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.0969   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2790    3.4806    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    3.4138   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  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  O   UNK     0      31.006 -19.442   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.017 -19.442   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0244015
HETATM    1  C1  UNL     1     -10.890   2.401   2.146  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.234   1.226   1.252  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.920   1.567  -0.167  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.476   1.889  -0.356  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.574   0.730   0.018  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.114   1.091  -0.186  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.209  -0.061   0.182  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.443  -1.288  -0.615  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.294  -1.249  -2.063  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.047  -0.962  -2.768  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.878  -1.837  -2.655  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.130  -2.017  -1.408  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.428  -0.789  -0.883  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.392  -0.237  -1.836  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.316  -1.229  -2.152  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.374  -1.649  -0.889  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.489  -2.642  -1.154  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.567  -2.123  -2.038  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.265  -0.902  -1.515  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.907  -1.231  -0.170  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.637  -0.016   0.373  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.242  -0.349   1.703  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.220  -1.487   1.545  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.832  -1.815   2.844  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.564  -0.810   3.632  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.762  -0.134   3.136  1.00  0.00           C  
HETATM   27  C27 UNL     1       8.559   0.740   1.961  1.00  0.00           C  
HETATM   28  C28 UNL     1       9.866   1.415   1.530  1.00  0.00           C  
HETATM   29  C29 UNL     1       9.558   2.287   0.321  1.00  0.00           C  
HETATM   30  C30 UNL     1      10.891   2.936  -0.068  1.00  0.00           C  
HETATM   31  O1  UNL     1      10.749   3.771  -1.173  1.00  0.00           O  
HETATM   32  H1  UNL     1      -9.788   2.467   2.303  1.00  0.00           H  
HETATM   33  H2  UNL     1     -11.345   2.277   3.135  1.00  0.00           H  
HETATM   34  H3  UNL     1     -11.242   3.316   1.612  1.00  0.00           H  
HETATM   35  H4  UNL     1     -10.669   0.350   1.581  1.00  0.00           H  
HETATM   36  H5  UNL     1     -12.321   1.003   1.379  1.00  0.00           H  
HETATM   37  H6  UNL     1     -11.513   2.423  -0.553  1.00  0.00           H  
HETATM   38  H7  UNL     1     -11.127   0.641  -0.774  1.00  0.00           H  
HETATM   39  H8  UNL     1      -9.203   2.715   0.365  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.240   2.287  -1.355  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.872  -0.126  -0.630  1.00  0.00           H  
HETATM   42  H11 UNL     1      -8.711   0.443   1.067  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.989   1.455  -1.202  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.889   1.924   0.511  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.535  -0.328   1.245  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.167   0.227   0.300  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.837  -2.105  -0.164  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.513  -1.677  -0.420  1.00  0.00           H  
HETATM   49  H18 UNL     1      -7.177  -0.659  -2.534  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.610  -2.304  -2.425  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.776   0.128  -2.537  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.309  -0.955  -3.886  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.144  -2.851  -3.081  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.117  -1.445  -3.423  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.276  -2.736  -1.656  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.634  -2.541  -0.575  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.148   0.023  -0.625  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.920  -1.034   0.066  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.930   0.111  -2.752  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.993   0.693  -1.379  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.408  -0.681  -2.835  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.684  -2.141  -2.663  1.00  0.00           H  
HETATM   63  H32 UNL     1       0.707  -0.812  -0.252  1.00  0.00           H  
HETATM   64  H33 UNL     1      -0.376  -2.232  -0.278  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.055  -3.603  -1.567  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.912  -2.942  -0.180  1.00  0.00           H  
HETATM   67  H36 UNL     1       3.348  -2.938  -2.090  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.242  -1.999  -3.095  1.00  0.00           H  
HETATM   69  H38 UNL     1       4.008  -0.500  -2.206  1.00  0.00           H  
HETATM   70  H39 UNL     1       2.515  -0.093  -1.282  1.00  0.00           H  
HETATM   71  H40 UNL     1       3.101  -1.521   0.514  1.00  0.00           H  
HETATM   72  H41 UNL     1       4.627  -2.041  -0.393  1.00  0.00           H  
HETATM   73  H42 UNL     1       5.494   0.237  -0.312  1.00  0.00           H  
HETATM   74  H43 UNL     1       4.000   0.875   0.394  1.00  0.00           H  
HETATM   75  H44 UNL     1       5.698   0.526   2.197  1.00  0.00           H  
HETATM   76  H45 UNL     1       4.397  -0.660   2.375  1.00  0.00           H  
HETATM   77  H46 UNL     1       5.593  -2.445   1.297  1.00  0.00           H  
HETATM   78  H47 UNL     1       6.829  -1.389   0.665  1.00  0.00           H  
HETATM   79  H48 UNL     1       7.469  -2.775   2.766  1.00  0.00           H  
HETATM   80  H49 UNL     1       6.003  -2.200   3.546  1.00  0.00           H  
HETATM   81  H50 UNL     1       7.788  -1.326   4.647  1.00  0.00           H  
HETATM   82  H51 UNL     1       6.804  -0.015   4.002  1.00  0.00           H  
HETATM   83  H52 UNL     1       9.632  -0.843   2.992  1.00  0.00           H  
HETATM   84  H53 UNL     1       9.146   0.518   3.994  1.00  0.00           H  
HETATM   85  H54 UNL     1       8.042   0.331   1.096  1.00  0.00           H  
HETATM   86  H55 UNL     1       7.911   1.612   2.295  1.00  0.00           H  
HETATM   87  H56 UNL     1      10.582   0.632   1.210  1.00  0.00           H  
HETATM   88  H57 UNL     1      10.320   1.981   2.345  1.00  0.00           H  
HETATM   89  H58 UNL     1       8.819   3.063   0.538  1.00  0.00           H  
HETATM   90  H59 UNL     1       9.233   1.681  -0.541  1.00  0.00           H  
HETATM   91  H60 UNL     1      11.595   2.097  -0.258  1.00  0.00           H  
HETATM   92  H61 UNL     1      11.279   3.481   0.820  1.00  0.00           H  
HETATM   93  H62 UNL     1      11.361   3.414  -1.877  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   93
END

HMDB0244015
     RDKit          3D
1-Triacontanol
 93 92  0  0  0  0  0  0  0  0999 V2000
  -10.8897    2.4007    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2343    1.2256    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.5669   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761    1.8885   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5744    0.7304    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    1.0906   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -0.0611    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435   -1.2875   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942   -1.2494   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -0.9618   -2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.8370   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -2.0167   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.7889   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2373   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -1.2291   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.6489   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -2.6417   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -2.1227   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9017   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.2311   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.0156    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.3489    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -1.4871    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -1.8151    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.8102    3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7624   -0.1338    3.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    0.7398    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662    1.4146    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    2.2874    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913    2.9364   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.7707   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7878    2.4674    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3451    2.2766    3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2420    3.3161    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6689    0.3498    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3207    1.0026    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5126    2.4229   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1274    0.6408   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2027    2.7152    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2403    2.2869   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8716   -0.1262   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    0.4429    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    1.4553   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891    1.9238    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346   -0.3280    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.2269    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -2.1055   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133   -1.6765   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1768   -0.6590   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -2.3042   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.1279   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -0.9548   -3.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8511   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.4448   -3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -2.7362   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -2.5411   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    0.0226   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -1.0341    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    0.1112   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.6927   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.6814   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.1406   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.8122   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.2321   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -3.6029   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -2.9419   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -2.9380   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.9990   -3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.4999   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -0.0934   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.5206    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.0409   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.2370   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    0.8750    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.5264    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -0.6603    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -2.4447    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295   -1.3894    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -2.7748    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -2.2001    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -1.3264    4.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -0.0151    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315   -0.8428    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457    0.5181    3.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    0.3310    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    1.6123    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823    0.6316    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3195    1.9806    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194    3.0633    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    1.6814   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.0969   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2790    3.4806    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    3.4138   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
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  9 49  1  0
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 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Melissyl alcohol	ChEBI
Myricyl alcohol	ChEBI
N-Triacontanol	ChEBI
Triacontyl alcohol	ChEBI
1-Triacontanol, aluminum salt	HMDB
Triacontanol	HMDB
1-Triacontanol	ChEBI

Chemical Formula

C₃₀H₆₂O

Average Molecular Weight

438.8127

Monoisotopic Molecular Weight

438.480066606

IUPAC Name

triacontan-1-ol

Traditional Name

triacontanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3

InChI Key

REZQBEBOWJAQKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:28409 )
fatty alcohol 30:0 (CHEBI:28409 )
Fatty alcohols (LMFA05000006 )
a long-chain alcohol (CPD-7877 )
a primary alcohol (CPD-7877 )
a fatty alcohol (CPD-7877 )

Ontology

Not Available

Exogenous (FooDB: )

Potato (FooDB: FOOD00175)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Tea

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Biological role

Hormonal (FooDB: )

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	10.47	ALOGPS
logP	12.36	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	141.76 m³·mol⁻¹	ChemAxon
Polarizability	64.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.324	30932474
DeepCCS	[M-H]-	209.85	30932474
DeepCCS	[M-2H]-	242.977	30932474
DeepCCS	[M+Na]+	218.667	30932474
AllCCS	[M+H]+	238.2	32859911
AllCCS	[M+H-H2O]+	236.5	32859911
AllCCS	[M+NH4]+	239.8	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	218.6	32859911
AllCCS	[M+Na-2H]-	221.5	32859911
AllCCS	[M+HCOO]-	224.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Triacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	2856.8	Standard polar	33892256
1-Triacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3270.3	Standard non polar	33892256
1-Triacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3322.6	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 - 1-Triacontanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hs4-3950000000-0c4c7a6b2cd03234696e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Triacontanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Triacontanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Triacontanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 1-Triacontanol 10V, Positive-QTOF	splash10-00dr-0000900000-d05746fce73ace02b34e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 20V, Positive-QTOF	splash10-00di-4565900000-f2b0104e9472ed96d92f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 40V, Positive-QTOF	splash10-052f-6966100000-24b9a0cc94035b9df6f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 10V, Negative-QTOF	splash10-000i-0000900000-da8362c28a68b7c17531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 20V, Negative-QTOF	splash10-000i-0000900000-70419659d56bbb5f960b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 40V, Negative-QTOF	splash10-00kf-9554700000-09335c233e9641cfb78a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 10V, Negative-QTOF	splash10-000i-0000900000-77dce3f41e359f46c15a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 20V, Negative-QTOF	splash10-000i-0000900000-17e153c839e9172cc3c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 40V, Negative-QTOF	splash10-000i-6106900000-845cecbb5681bc4a6549	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 10V, Positive-QTOF	splash10-000i-1000900000-b48785272cb7d5396d33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 20V, Positive-QTOF	splash10-059i-9001400000-d34d6d4c54a5c7a72be8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Triacontanol 40V, Positive-QTOF	splash10-0a4l-9000000000-853d72ed9ec041502721	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triacontanol

METLIN ID

Not Available

PubChem Compound

68972

PDB ID

Not Available

ChEBI ID

28409

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1156871

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 1-Triacontanol (HMDB0244015)

MOL for HMDB0244015 (1-Triacontanol)

3D MOL for HMDB0244015 (1-Triacontanol)

3D SDF for HMDB0244015 (1-Triacontanol)

3D-SDF for HMDB0244015 (1-Triacontanol)

PDB for HMDB0244015 (1-Triacontanol)

3D PDB for HMDB0244015 (1-Triacontanol)

SMILES for HMDB0244015 (1-Triacontanol)

INCHI for HMDB0244015 (1-Triacontanol)

Structure for HMDB0244015 (1-Triacontanol)

3D Structure for HMDB0244015 (1-Triacontanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra