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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:06:13 UTC

Update Date

2021-09-26 22:51:14 UTC

HMDB ID

HMDB0243884

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Hentriacontanol

Description

hentriacontan-1-ol, also known as melissylalkohol, 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, hentriacontan-1-ol is considered to be a fatty alcohol. Based on a literature review very few articles have been published on hentriacontan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hentriacontanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hentriacontanol 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 02241221422D          

 32 31  0  0  0  0            999 V2000
   15.8961  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   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 O   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
 31 32  1  0  0  0  0
M  END

HMDB0243884
     RDKit          3D
1-Hentriacontanol
 96 95  0  0  0  0  0  0  0  0999 V2000
   11.2917    3.0487    4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3754    2.2724    2.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    1.7744    2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1351    0.9921    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568    0.5230    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -0.2657   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -0.6957   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -1.4617   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -1.9952   -2.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -2.9865   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.6404   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -1.4339   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.5577   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -2.6876   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -2.6482   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.3707   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -1.1120   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    0.2144   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.5442   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.8571   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    1.8318   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350    0.8550   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950    0.8010   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.4949    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    0.3885    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    1.5327    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    2.2400    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563    1.5347    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6953    0.7986    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4175   -0.3622    1.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7413   -1.0175    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5428   -0.1391    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839    2.6059    4.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    4.1083    3.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052    2.9961    4.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7321    2.9586    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151    1.3957    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711    2.5839    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    1.1280    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727    0.1050    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6478    1.5583    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821   -0.1511    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    1.3771    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -1.1620   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    0.3779   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -1.2082    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    0.2582   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955   -2.2418   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -0.7496   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.1331   -3.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -2.4861   -3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -3.2651   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -3.9832   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -2.6480    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -3.5109   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -0.5105   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.2498    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -0.5968   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.6549   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.5509   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -3.6832   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -3.5021   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -2.7905   -3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -0.4993   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -1.5033   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.8788   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.0888   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    0.0975   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.0418   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.2671    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.7101    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    2.5772   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.2807    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    1.7969   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    2.8772   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    1.0163   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.2098   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    1.7312   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8952   -0.0470   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.2447    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -0.5204    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -0.5204    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.0835    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3468    1.4400    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236    2.3648    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057    2.9278    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0588    3.0620    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    0.8679   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0125    2.3431   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2588    0.3530   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4772    1.4809    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8568   -1.1395    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9486   -0.0395    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5230   -1.8814    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2858   -1.4004    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5031   -0.2252    2.6412 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
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
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 12 57  1  0
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 17 67  1  0
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 20 72  1  0
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 21 74  1  0
 21 75  1  0
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 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
M  END


  Mrv0541 02241221422D          

 32 31  0  0  0  0            999 V2000
   15.8961  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   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 O   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
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3

> <INCHI_KEY>
ROOBHHSRWJOKSH-UHFFFAOYSA-N

> <FORMULA>
C31H64O

> <MOLECULAR_WEIGHT>
452.8393

> <EXACT_MASS>
452.49571667

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
66.65190389254977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontan-1-ol

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
12.808675901

> <ALOGPS_LOGS>
-7.61

> <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>
146.3619

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
n-hentriacontanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243884
     RDKit          3D
1-Hentriacontanol
 96 95  0  0  0  0  0  0  0  0999 V2000
   11.2917    3.0487    4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3754    2.2724    2.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    1.7744    2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1351    0.9921    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568    0.5230    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -0.2657   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -0.6957   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -1.4617   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -1.9952   -2.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -2.9865   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.6404   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -1.4339   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.5577   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -2.6876   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -2.6482   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.3707   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -1.1120   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    0.2144   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.5442   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.8571   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    1.8318   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350    0.8550   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950    0.8010   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.4949    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    0.3885    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    1.5327    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    2.2400    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563    1.5347    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6953    0.7986    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4175   -0.3622    1.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7413   -1.0175    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5428   -0.1391    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839    2.6059    4.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    4.1083    3.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052    2.9961    4.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7321    2.9586    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151    1.3957    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711    2.5839    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    1.1280    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727    0.1050    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6478    1.5583    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821   -0.1511    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    1.3771    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -1.1620   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    0.3779   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -1.2082    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    0.2582   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955   -2.2418   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -0.7496   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.1331   -3.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -2.4861   -3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -3.2651   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -3.9832   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -2.6480    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -3.5109   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -0.5105   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.2498    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -0.5968   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.6549   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.5509   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -3.6832   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -3.5021   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -2.7905   -3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -0.4993   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -1.5033   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.8788   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.0888   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    0.0975   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.0418   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.2671    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.7101    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    2.5772   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.2807    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    1.7969   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    2.8772   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    1.0163   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.2098   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    1.7312   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8952   -0.0470   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.2447    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -0.5204    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -0.5204    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.0835    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3468    1.4400    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236    2.3648    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057    2.9278    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0588    3.0620    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    0.8679   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0125    2.3431   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2588    0.3530   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4772    1.4809    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8568   -1.1395    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9486   -0.0395    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5230   -1.8814    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2858   -1.4004    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5031   -0.2252    2.6412 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
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
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 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
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 14 60  1  0
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 31 94  1  0
 31 95  1  0
 32 96  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      29.673 -18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006 -19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      71.017 -19.442   0.000  0.00  0.00           O+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   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0243884
HETATM    1  C1  UNL     1      11.292   3.049   4.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.375   2.272   2.831  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.013   1.774   2.392  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.135   0.992   1.092  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.757   0.523   0.706  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.771  -0.266  -0.577  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.309  -0.696  -0.879  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.375  -1.462  -2.142  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.150  -1.995  -2.746  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.314  -2.987  -2.061  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.689  -2.640  -0.758  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.802  -1.434  -0.812  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.656  -1.558  -1.778  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.714  -2.688  -1.494  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.628  -2.648  -2.558  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.153  -1.371  -2.560  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.860  -1.112  -1.251  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.616   0.214  -1.400  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.359   0.544  -0.139  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.088   1.857  -0.339  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.052   1.832  -1.450  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.135   0.855  -1.507  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.195   0.801  -0.477  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.800   0.495   0.908  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.953   0.388   1.849  1.00  0.00           C  
HETATM   26  C26 UNL     1      -7.805   1.533   2.146  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.598   2.240   1.145  1.00  0.00           C  
HETATM   28  C28 UNL     1      -9.556   1.535   0.284  1.00  0.00           C  
HETATM   29  C29 UNL     1     -10.695   0.799   0.847  1.00  0.00           C  
HETATM   30  C30 UNL     1     -10.418  -0.362   1.746  1.00  0.00           C  
HETATM   31  C31 UNL     1     -11.741  -1.017   2.196  1.00  0.00           C  
HETATM   32  O1  UNL     1     -12.543  -0.139   2.883  1.00  0.00           O  
HETATM   33  H1  UNL     1      10.584   2.606   4.852  1.00  0.00           H  
HETATM   34  H2  UNL     1      11.067   4.108   3.900  1.00  0.00           H  
HETATM   35  H3  UNL     1      12.305   2.996   4.598  1.00  0.00           H  
HETATM   36  H4  UNL     1      11.732   2.959   2.038  1.00  0.00           H  
HETATM   37  H5  UNL     1      12.015   1.396   3.008  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.271   2.584   2.275  1.00  0.00           H  
HETATM   39  H7  UNL     1       9.647   1.128   3.215  1.00  0.00           H  
HETATM   40  H8  UNL     1      10.773   0.105   1.316  1.00  0.00           H  
HETATM   41  H9  UNL     1      10.648   1.558   0.313  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.382  -0.151   1.504  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.073   1.377   0.590  1.00  0.00           H  
HETATM   44  H12 UNL     1       9.414  -1.162  -0.519  1.00  0.00           H  
HETATM   45  H13 UNL     1       9.160   0.378  -1.390  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.006  -1.208   0.025  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.733   0.258  -1.024  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.196  -2.242  -2.047  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.835  -0.750  -2.909  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.528  -1.133  -3.136  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.476  -2.486  -3.734  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.440  -3.265  -2.747  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.819  -3.983  -1.934  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.320  -2.648   0.126  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.957  -3.511  -0.555  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.353  -0.510  -1.105  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.359  -1.250   0.200  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.069  -0.597  -1.724  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.122  -1.655  -2.801  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.196  -2.551  -0.525  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.213  -3.683  -1.487  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.073  -3.502  -2.386  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.040  -2.791  -3.581  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.419  -0.499  -2.899  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.958  -1.503  -3.343  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.641  -1.879  -1.076  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.203  -1.089  -0.383  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.370   0.098  -2.231  1.00  0.00           H  
HETATM   69  H37 UNL     1      -0.950   1.042  -1.679  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.011  -0.267   0.212  1.00  0.00           H  
HETATM   71  H39 UNL     1      -1.592   0.710   0.667  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.248   2.577  -0.695  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.359   2.281   0.614  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.438   1.797  -2.412  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.495   2.877  -1.512  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.677   1.016  -2.505  1.00  0.00           H  
HETATM   77  H45 UNL     1      -4.752  -0.210  -1.650  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.808   1.731  -0.568  1.00  0.00           H  
HETATM   79  H47 UNL     1      -6.895  -0.047  -0.806  1.00  0.00           H  
HETATM   80  H48 UNL     1      -5.103   1.245   1.360  1.00  0.00           H  
HETATM   81  H49 UNL     1      -5.312  -0.520   0.911  1.00  0.00           H  
HETATM   82  H50 UNL     1      -7.536  -0.520   1.490  1.00  0.00           H  
HETATM   83  H51 UNL     1      -6.474   0.083   2.852  1.00  0.00           H  
HETATM   84  H52 UNL     1      -8.347   1.440   3.135  1.00  0.00           H  
HETATM   85  H53 UNL     1      -7.024   2.365   2.491  1.00  0.00           H  
HETATM   86  H54 UNL     1      -9.306   2.928   1.803  1.00  0.00           H  
HETATM   87  H55 UNL     1      -8.059   3.062   0.600  1.00  0.00           H  
HETATM   88  H56 UNL     1      -9.067   0.868  -0.482  1.00  0.00           H  
HETATM   89  H57 UNL     1     -10.013   2.343  -0.396  1.00  0.00           H  
HETATM   90  H58 UNL     1     -11.259   0.353  -0.040  1.00  0.00           H  
HETATM   91  H59 UNL     1     -11.477   1.481   1.291  1.00  0.00           H  
HETATM   92  H60 UNL     1      -9.857  -1.139   1.196  1.00  0.00           H  
HETATM   93  H61 UNL     1      -9.949  -0.040   2.670  1.00  0.00           H  
HETATM   94  H62 UNL     1     -11.523  -1.881   2.855  1.00  0.00           H  
HETATM   95  H63 UNL     1     -12.286  -1.400   1.320  1.00  0.00           H  
HETATM   96  H64 UNL     1     -13.503  -0.225   2.641  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   96
END

HMDB0243884
     RDKit          3D
1-Hentriacontanol
 96 95  0  0  0  0  0  0  0  0999 V2000
   11.2917    3.0487    4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3754    2.2724    2.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    1.7744    2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1351    0.9921    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568    0.5230    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -0.2657   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -0.6957   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -1.4617   -2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -1.9952   -2.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -2.9865   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.6404   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -1.4339   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.5577   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -2.6876   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -2.6482   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.3707   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -1.1120   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    0.2144   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.5442   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.8571   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    1.8318   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350    0.8550   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950    0.8010   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.4949    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    0.3885    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    1.5327    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    2.2400    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563    1.5347    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6953    0.7986    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4175   -0.3622    1.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7413   -1.0175    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5428   -0.1391    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839    2.6059    4.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    4.1083    3.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052    2.9961    4.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7321    2.9586    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151    1.3957    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711    2.5839    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    1.1280    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727    0.1050    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6478    1.5583    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821   -0.1511    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    1.3771    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -1.1620   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    0.3779   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -1.2082    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    0.2582   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955   -2.2418   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -0.7496   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.1331   -3.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -2.4861   -3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -3.2651   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -3.9832   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -2.6480    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -3.5109   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -0.5105   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.2498    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -0.5968   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.6549   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.5509   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -3.6832   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -3.5021   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -2.7905   -3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -0.4993   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -1.5033   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.8788   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.0888   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    0.0975   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.0418   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.2671    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.7101    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    2.5772   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.2807    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    1.7969   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    2.8772   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    1.0163   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.2098   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    1.7312   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8952   -0.0470   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.2447    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -0.5204    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -0.5204    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.0835    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3468    1.4400    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236    2.3648    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057    2.9278    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0588    3.0620    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    0.8679   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0125    2.3431   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2588    0.3530   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4772    1.4809    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8568   -1.1395    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9486   -0.0395    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5230   -1.8814    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2858   -1.4004    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5031   -0.2252    2.6412 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
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  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
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 27 86  1  0
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 31 94  1  0
 31 95  1  0
 32 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hentriacontanol	ChEBI
Melissylalkohol	ChEBI
Myricylalkohol	ChEBI
Myrizylalkohol	ChEBI
N-Hentriacontanol	ChEBI

Chemical Formula

C₃₁H₆₄O

Average Molecular Weight

452.8393

Monoisotopic Molecular Weight

452.49571667

IUPAC Name

hentriacontan-1-ol

Traditional Name

n-hentriacontanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3

InChI Key

ROOBHHSRWJOKSH-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

primary alcohol (CHEBI:27640 )
Fatty alcohols (LMFA05000096 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	10.58	ALOGPS
logP	12.81	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	29	ChemAxon
Refractivity	146.36 m³·mol⁻¹	ChemAxon
Polarizability	66.65 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]+	215.619	30932474
DeepCCS	[M-H]-	213.261	30932474
DeepCCS	[M-2H]-	246.241	30932474
DeepCCS	[M+Na]+	221.931	30932474
AllCCS	[M+H]+	242.0	32859911
AllCCS	[M+H-H2O]+	240.4	32859911
AllCCS	[M+NH4]+	243.5	32859911
AllCCS	[M+Na]+	244.0	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	225.8	32859911
AllCCS	[M+HCOO]-	229.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hentriacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	2897.4	Standard polar	33892256
1-Hentriacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3354.9	Standard non polar	33892256
1-Hentriacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3425.8	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-Hentriacontanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-3950000000-38506eb5a30405165a37	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hentriacontanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hentriacontanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hentriacontanol 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-Hentriacontanol 10V, Positive-QTOF	splash10-0f79-0000900000-2a1bb2ab78c5557719a3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 20V, Positive-QTOF	splash10-000i-3555900000-00c961ac6de1748e8f7b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 40V, Positive-QTOF	splash10-0006-6966200000-5ce781fb53d3302a7eba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 10V, Negative-QTOF	splash10-0udi-0000900000-ae3cba48e34aa8cc2638	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 20V, Negative-QTOF	splash10-0udi-0000900000-bfc928a95776b0dd3a1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 40V, Negative-QTOF	splash10-05o3-7333900000-f3c9f9f1e2160928414e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 10V, Positive-QTOF	splash10-0udi-1000900000-7aa4a6c368099b4ef4bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 20V, Positive-QTOF	splash10-0zfr-9001400000-33dacf07e7e193c4d0c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 40V, Positive-QTOF	splash10-0a4l-9000000000-4640bd527b4cbce619fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 10V, Negative-QTOF	splash10-0udi-0000900000-7192520d6344dde343fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 20V, Negative-QTOF	splash10-0udi-0000900000-199d407cc10b10bffb34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hentriacontanol 40V, Negative-QTOF	splash10-0udl-5105900000-285877d57ee04f18715a	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

Not Available

KNApSAcK ID

C00001252

Chemspider ID

61640

KEGG Compound ID

C08378

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68345

PDB ID

Not Available

ChEBI ID

27640

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 1-Hentriacontanol (HMDB0243884)

MOL for HMDB0243884 (1-Hentriacontanol)

3D MOL for HMDB0243884 (1-Hentriacontanol)

3D SDF for HMDB0243884 (1-Hentriacontanol)

3D-SDF for HMDB0243884 (1-Hentriacontanol)

PDB for HMDB0243884 (1-Hentriacontanol)

3D PDB for HMDB0243884 (1-Hentriacontanol)

SMILES for HMDB0243884 (1-Hentriacontanol)

INCHI for HMDB0243884 (1-Hentriacontanol)

Structure for HMDB0243884 (1-Hentriacontanol)

3D Structure for HMDB0243884 (1-Hentriacontanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra