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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:12 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033177

Secondary Accession Numbers

HMDB33177

Metabolite Identification

Common Name

Sapiol

Description

Sapiol, also known as geddyl alcohol or tetratriacontanol, 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, sapiol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Sapiol.

Structure

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


  Mrv0541 05061306582D          

 35 34  0  0  0  0            999 V2000
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  END

HMDB0033177
     RDKit          3D
Sapiol
105104  0  0  0  0  0  0  0  0999 V2000
   -9.3572    2.7656   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791    3.6130   -3.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4964    4.3218   -2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    3.5469   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209    2.6470   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    2.0242    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    1.1062    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147   -0.0382    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -1.0102    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -1.8275    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.1093    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.0879    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -3.0379    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -4.0331    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -4.9127   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -5.9176    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -5.4480    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -4.7787   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -3.5225   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.2937   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.9396    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -1.7092   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.3691    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -0.1496    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1134    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.6477   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.9009   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    1.5766   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    1.6587   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.2772   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    2.3247   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616    3.1423    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975    3.1865    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    3.7718    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9427    3.7399    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8132    3.0563   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1743    2.9275   -3.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1660    1.6697   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700    2.9212   -3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5034    4.3458   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6862    4.9879   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2082    5.0839   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718    4.2926   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531    2.9657   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5068    3.2486    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2005    1.8189   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    1.5376    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    2.8672    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    0.8214    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3875    1.7551    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6732   -0.6425    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1509    0.2998    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3287   -1.7160   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1510   -0.5466   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1144   -2.5591   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -2.5198    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -0.2484    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -0.7519    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -1.4310    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -2.5875    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -3.7229    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -2.5368   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3832   -5.4354   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3054   -6.7137   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0170   -4.8067    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -6.3532    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -5.5343   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -4.7314   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -3.5696   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -3.2710   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -1.4412   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -2.2444    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.9459    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -2.6332    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.5810   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.8549   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -1.6034    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.2429    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.3650    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.1030    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.0525    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.9003    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.7292   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.6807    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2340   -0.1407   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    0.9276   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    2.5727   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    0.6593   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    2.3667   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443    3.2724   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    1.6768   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    2.6780   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    1.2529   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    4.1634   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735    2.6764    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    2.1683    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710    3.7907    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    4.8361    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    3.1918   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2611    4.6213    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
M  END


  Mrv0541 05061306582D          

 35 34  0  0  0  0            999 V2000
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033177

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3

> <INCHI_KEY>
OULAJFUGPPVRBK-UHFFFAOYSA-N

> <FORMULA>
C34H70O

> <MOLECULAR_WEIGHT>
494.919

> <EXACT_MASS>
494.542666862

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.04512407181822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetratriacontan-1-ol

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
14.142381896

> <ALOGPS_LOGS>
-7.67

> <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>
160.1649

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geddyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033177
     RDKit          3D
Sapiol
105104  0  0  0  0  0  0  0  0999 V2000
   -9.3572    2.7656   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791    3.6130   -3.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4964    4.3218   -2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    3.5469   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209    2.6470   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    2.0242    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    1.1062    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147   -0.0382    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -1.0102    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -1.8275    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.1093    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35105  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.631  22.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      55.632  21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      59.633  22.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      80.971  22.109   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   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0033177
HETATM    1  C1  UNL     1      -9.357   2.766  -2.879  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.179   3.613  -3.250  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.496   4.322  -2.146  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.859   3.547  -1.069  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.721   2.647  -0.239  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.790   2.024   0.808  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.532   1.106   1.723  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.215  -0.038   1.100  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.512  -1.010   0.271  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.395  -1.827   0.795  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.163  -1.109   1.192  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.101  -2.088   1.720  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.745  -3.038   0.632  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.669  -4.033   1.088  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.386  -4.913  -0.133  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.338  -5.918   0.142  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.019  -5.448   0.457  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.857  -4.779  -0.523  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.546  -3.522  -1.198  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.339  -2.294  -0.386  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.500  -1.940   0.491  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.795  -1.709  -0.259  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.898  -1.369   0.734  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.677  -0.150   1.524  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.503   1.113   0.805  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.577   1.648  -0.052  1.00  0.00           C  
HETATM   27  C27 UNL     1       4.941   0.901  -1.268  1.00  0.00           C  
HETATM   28  C28 UNL     1       6.067   1.577  -2.082  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.293   1.659  -1.231  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.458   2.277  -1.980  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.687   2.325  -1.114  1.00  0.00           C  
HETATM   32  C32 UNL     1       9.462   3.142   0.117  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.697   3.186   1.000  1.00  0.00           C  
HETATM   34  C34 UNL     1      11.891   3.772   0.320  1.00  0.00           C  
HETATM   35  O1  UNL     1      12.943   3.740   1.254  1.00  0.00           O  
HETATM   36  H1  UNL     1      -9.813   3.056  -1.923  1.00  0.00           H  
HETATM   37  H2  UNL     1     -10.174   2.927  -3.659  1.00  0.00           H  
HETATM   38  H3  UNL     1      -9.166   1.670  -2.923  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.470   2.921  -3.803  1.00  0.00           H  
HETATM   40  H5  UNL     1      -8.503   4.346  -4.037  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.686   4.988  -2.593  1.00  0.00           H  
HETATM   42  H7  UNL     1      -8.208   5.084  -1.688  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.372   4.293  -0.369  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.953   2.966  -1.451  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.507   3.249   0.246  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.200   1.819  -0.807  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.947   1.538   0.320  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.401   2.867   1.408  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.930   0.821   2.586  1.00  0.00           H  
HETATM   50  H15 UNL     1      -8.387   1.755   2.173  1.00  0.00           H  
HETATM   51  H16 UNL     1      -8.673  -0.643   1.973  1.00  0.00           H  
HETATM   52  H17 UNL     1      -9.151   0.300   0.552  1.00  0.00           H  
HETATM   53  H18 UNL     1      -8.329  -1.716  -0.143  1.00  0.00           H  
HETATM   54  H19 UNL     1      -7.151  -0.547  -0.706  1.00  0.00           H  
HETATM   55  H20 UNL     1      -6.114  -2.559  -0.035  1.00  0.00           H  
HETATM   56  H21 UNL     1      -6.728  -2.520   1.620  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.240  -0.248   1.838  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.694  -0.752   0.206  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.204  -1.431   1.902  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.409  -2.587   2.637  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.600  -3.723   0.342  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.437  -2.537  -0.299  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.813  -3.567   1.522  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.206  -4.684   1.832  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.383  -5.435  -0.305  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.222  -4.239  -0.982  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.305  -6.714  -0.653  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.705  -6.508   1.048  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.017  -4.807   1.410  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.618  -6.353   0.841  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.069  -5.534  -1.384  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.908  -4.731  -0.074  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.283  -3.570  -1.963  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.435  -3.271  -1.909  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.284  -1.441  -1.153  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.580  -2.244   0.173  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.256  -0.946   0.968  1.00  0.00           H  
HETATM   78  H43 UNL     1       1.642  -2.633   1.343  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.125  -2.581  -0.838  1.00  0.00           H  
HETATM   80  H45 UNL     1       2.712  -0.855  -0.956  1.00  0.00           H  
HETATM   81  H46 UNL     1       4.896  -1.603   0.387  1.00  0.00           H  
HETATM   82  H47 UNL     1       3.749  -2.243   1.520  1.00  0.00           H  
HETATM   83  H48 UNL     1       2.785  -0.365   2.213  1.00  0.00           H  
HETATM   84  H49 UNL     1       4.521  -0.103   2.282  1.00  0.00           H  
HETATM   85  H50 UNL     1       2.571   1.052   0.123  1.00  0.00           H  
HETATM   86  H51 UNL     1       3.236   1.900   1.603  1.00  0.00           H  
HETATM   87  H52 UNL     1       4.331   2.729  -0.266  1.00  0.00           H  
HETATM   88  H53 UNL     1       5.513   1.681   0.616  1.00  0.00           H  
HETATM   89  H54 UNL     1       4.093   0.835  -2.013  1.00  0.00           H  
HETATM   90  H55 UNL     1       5.234  -0.141  -1.100  1.00  0.00           H  
HETATM   91  H56 UNL     1       6.198   0.928  -2.985  1.00  0.00           H  
HETATM   92  H57 UNL     1       5.714   2.573  -2.426  1.00  0.00           H  
HETATM   93  H58 UNL     1       7.584   0.659  -0.904  1.00  0.00           H  
HETATM   94  H59 UNL     1       7.052   2.367  -0.400  1.00  0.00           H  
HETATM   95  H60 UNL     1       8.144   3.272  -2.345  1.00  0.00           H  
HETATM   96  H61 UNL     1       8.675   1.677  -2.899  1.00  0.00           H  
HETATM   97  H62 UNL     1      10.540   2.678  -1.723  1.00  0.00           H  
HETATM   98  H63 UNL     1       9.914   1.253  -0.844  1.00  0.00           H  
HETATM   99  H64 UNL     1       9.143   4.163  -0.132  1.00  0.00           H  
HETATM  100  H65 UNL     1       8.674   2.676   0.738  1.00  0.00           H  
HETATM  101  H66 UNL     1      10.956   2.168   1.365  1.00  0.00           H  
HETATM  102  H67 UNL     1      10.471   3.791   1.900  1.00  0.00           H  
HETATM  103  H68 UNL     1      11.712   4.836   0.074  1.00  0.00           H  
HETATM  104  H69 UNL     1      12.216   3.192  -0.563  1.00  0.00           H  
HETATM  105  H70 UNL     1      13.261   4.621   1.506  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35  105
END

HMDB0033177
     RDKit          3D
Sapiol
105104  0  0  0  0  0  0  0  0999 V2000
   -9.3572    2.7656   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791    3.6130   -3.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4964    4.3218   -2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    3.5469   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209    2.6470   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    2.0242    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    1.1062    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147   -0.0382    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -1.0102    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -1.8275    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.1093    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.0879    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -3.0379    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -4.0331    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -4.9127   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -5.9176    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -5.4480    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -4.7787   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -3.5225   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.2937   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.9396    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -1.7092   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.3691    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -0.1496    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1134    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.6477   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.9009   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    1.5766   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    1.6587   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.2772   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    2.3247   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616    3.1423    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975    3.1865    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    3.7718    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9427    3.7399    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8132    3.0563   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1743    2.9275   -3.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1660    1.6697   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700    2.9212   -3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5034    4.3458   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6862    4.9879   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2082    5.0839   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718    4.2926   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531    2.9657   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5068    3.2486    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2005    1.8189   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    1.5376    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    2.8672    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4354   -3.2710   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -1.4412   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6422   -2.6332    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.5810   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.8549   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -1.6034    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.2429    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.3650    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.1030    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.0525    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.9003    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.7292   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.6807    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.8353   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -0.1407   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    0.9276   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    2.5727   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    0.6593   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    2.3667   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443    3.2724   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    1.6768   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    2.6780   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    1.2529   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    4.1634   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735    2.6764    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    2.1683    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710    3.7907    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    4.8361    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    3.1918   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2611    4.6213    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Tetratriacontanol	ChEBI
Geddyl alcohol	ChEBI
N-Tetratriacontanol	ChEBI
Tetratriacontanol	ChEBI
Tetratriacontyl alcohol	ChEBI
Geddic alcohol	HMDB
Tetratriacontan-1-ol	HMDB
Sapiol	ChEBI

Chemical Formula

C₃₄H₇₀O

Average Molecular Weight

494.919

Monoisotopic Molecular Weight

494.542666862

IUPAC Name

tetratriacontan-1-ol

Traditional Name

geddyl alcohol

CAS Registry Number

28484-70-0

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3

InChI Key

OULAJFUGPPVRBK-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:77415 )
Fatty alcohols (LMFA05000459 )
a long-chain alcohol (CPD-7876 )
a primary alcohol (CPD-7876 )
a fatty alcohol (CPD-7876 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033177)
Cell membrane (HMDB: HMDB0033177)

Biofluid or Excreta

Urine (HMDB: HMDB0033177)

Cellular substructure

Extracellular (HMDB: HMDB0033177)
Membrane (HMDB: HMDB0033177)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033177)

Source

Endogenous

Endogenous (HMDB: HMDB0033177)

Animal

Animal (HMDB: HMDB0033177)

Exogenous

Food

Food (HMDB: HMDB0033177)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033177)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033177)

Cellular process

Cell signaling (HMDB: HMDB0033177)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033177)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033177)

Nutrient

Nutrient (HMDB: HMDB0033177)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033177)

Emulsifier (HMDB: HMDB0033177)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 °C	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
Water Solubility	1.0e-05 g/L	ALOGPS
logP	10.8	ALOGPS
logP	14.14	ChemAxon
logS	-7.7	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	32	ChemAxon
Refractivity	160.16 m³·mol⁻¹	ChemAxon
Polarizability	73.05 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
DarkChem	[M+H]+	235.326	31661259
DarkChem	[M-H]-	235.922	31661259
DeepCCS	[M+H]+	225.005	30932474
DeepCCS	[M-H]-	222.516	30932474
DeepCCS	[M-2H]-	255.657	30932474
DeepCCS	[M+Na]+	231.348	30932474
AllCCS	[M+H]+	252.3	32859911
AllCCS	[M+H-H2O]+	250.9	32859911
AllCCS	[M+NH4]+	253.6	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	236.6	32859911
AllCCS	[M+Na-2H]-	239.8	32859911
AllCCS	[M+HCOO]-	243.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sapiol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3060.4	Standard polar	33892256
Sapiol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3483.7	Standard non polar	33892256
Sapiol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3730.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sapiol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	3719.9	Semi standard non polar	33892256
Sapiol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3994.3	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 - Sapiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-3950000000-fc83780bcbd6ccb65f17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sapiol GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-9840020000-ab48231021c597f9df90	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sapiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sapiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 10V, Positive-QTOF	splash10-004j-0000900000-7887312e5921611c3b09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 20V, Positive-QTOF	splash10-004j-3554900000-57e94919360c6962664b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 40V, Positive-QTOF	splash10-0006-8898600000-93cfe0c0f34b8255f9a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 10V, Negative-QTOF	splash10-0006-0000900000-317763741c8197c55a28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 20V, Negative-QTOF	splash10-0006-0000900000-75c1f8b154a5da05ff8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 40V, Negative-QTOF	splash10-004m-5332900000-635f4145fe0504ebced6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 10V, Negative-QTOF	splash10-0006-0000900000-f1c4487a4f572e8aad59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 20V, Negative-QTOF	splash10-0006-0000900000-4b633955c81ebec6a9df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 40V, Negative-QTOF	splash10-0006-3000900000-d3663fee402ce02ed4f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 10V, Positive-QTOF	splash10-0002-2000900000-790d407120a91b8fcbd4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 20V, Positive-QTOF	splash10-052b-9000500000-eb11e4af2cef79391988	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sapiol 40V, Positive-QTOF	splash10-0a4l-9000000000-7f0a51d3d4566272c481	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011187

KNApSAcK ID

Not Available

Chemspider ID

161384

KEGG Compound ID

Not Available

BioCyc ID

CPD-7876

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

185639

PDB ID

Not Available

ChEBI ID

77415

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Sapiol (HMDB0033177)

MOL for HMDB0033177 (Sapiol)

3D MOL for HMDB0033177 (Sapiol)

3D SDF for HMDB0033177 (Sapiol)

3D-SDF for HMDB0033177 (Sapiol)

PDB for HMDB0033177 (Sapiol)

3D PDB for HMDB0033177 (Sapiol)

SMILES for HMDB0033177 (Sapiol)

INCHI for HMDB0033177 (Sapiol)

Structure for HMDB0033177 (Sapiol)

3D Structure for HMDB0033177 (Sapiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra