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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:05:26 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034285

Secondary Accession Numbers

HMDB34285

Metabolite Identification

Common Name

12-Tricosanol

Description

12-Tricosanol 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, 12-tricosanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 12-Tricosanol.

Structure

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

HMDB0034285
     RDKit          3D
12-Tricosanol
 72 71  0  0  0  0  0  0  0  0999 V2000
   -8.1559    3.6704    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    2.3890    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464    2.5255    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    1.2761   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.0780    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.1861   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.1311   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.9103    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.8599   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.6492    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -1.6150    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -2.9968    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -3.4854    0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1580    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.7916    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -3.0168    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -2.1875   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.7069   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.2733   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    1.2237    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    1.8031    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274    1.5794    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    2.2227   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    3.7024   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915    3.3763    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4866    4.3710    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    4.0834    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    1.6129    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4924    2.1432   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    3.4337   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    2.6485    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497    1.4118   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455    1.0684   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    0.2290    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.1143    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -1.2549   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -2.0921    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -2.0848   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3119   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.0972    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -1.6466    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -1.7405   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.0103   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.5911   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.3779    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -1.2653    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.5903    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -3.7074    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -4.4045    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -4.2456   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.5854   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.7178    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -3.3957    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -2.7626    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -4.1006   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -2.3782   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -2.4519   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.1782   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.4452   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.5595   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -0.7683    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.7345   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.3706    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    1.3474    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.8796    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    0.5246    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0949    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885    1.7981   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    2.0449   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    3.9247   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    4.1461   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    4.1610   -1.9093 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
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 14 15  1  0
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 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
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
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  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
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 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
M  END


  Mrv0541 05061307422D          

 24 23  0  0  0  0            999 V2000
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034285

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H48O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3

> <INCHI_KEY>
PFMNFSXMCRSYMU-UHFFFAOYSA-N

> <FORMULA>
C23H48O

> <MOLECULAR_WEIGHT>
340.6266

> <EXACT_MASS>
340.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71826006100597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosan-12-ol

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
9.302086670666666

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
109.29469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosan-12-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034285
     RDKit          3D
12-Tricosanol
 72 71  0  0  0  0  0  0  0  0999 V2000
   -8.1559    3.6704    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    2.3890    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464    2.5255    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    1.2761   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.0780    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.1861   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.1311   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.9103    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.8599   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.6492    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -1.6150    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -2.9968    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -3.4854    0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1580    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.7916    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -3.0168    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -2.1875   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.7069   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.2733   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    1.2237    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    1.8031    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274    1.5794    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    2.2227   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    3.7024   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915    3.3763    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4866    4.3710    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    4.0834    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    1.6129    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4924    2.1432   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    3.4337   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    2.6485    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497    1.4118   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455    1.0684   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    0.2290    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.1143    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -1.2549   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -2.0921    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -2.0848   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3119   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.0972    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -1.6466    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -1.7405   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.0103   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.5911   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.3779    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -1.2653    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.5903    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -3.7074    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -4.4045    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -4.2456   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.5854   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.7178    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -3.3957    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -2.7626    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -4.1006   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -2.3782   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -2.4519   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.1782   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.4452   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.5595   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -0.7683    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.7345   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.3706    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    1.3474    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.8796    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    0.5246    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0949    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885    1.7981   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    2.0449   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    3.9247   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    4.1461   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    4.1610   -1.9093 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
 12 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
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  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     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.457   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.214   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.787   6.668   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.787   5.128   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0034285
HETATM    1  C1  UNL     1      -8.156   3.670   1.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.746   2.389   0.730  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.346   2.525   0.182  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.944   1.276  -0.539  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.963   0.078   0.354  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.553  -1.186  -0.375  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.175  -1.131  -0.948  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.108  -0.910   0.101  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.740  -0.860  -0.491  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.627  -0.649   0.442  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.398  -1.615   1.535  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.122  -2.997   1.045  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.197  -3.485   0.284  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.127  -3.158   0.221  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.362  -2.792   0.972  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.568  -3.017   0.110  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.568  -2.188  -1.124  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.567  -0.707  -0.835  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.799  -0.273  -0.038  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.652   1.224   0.164  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.809   1.803   0.946  1.00  0.00           C  
HETATM   22  C21 UNL     1       7.127   1.579   0.246  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.155   2.223  -1.127  1.00  0.00           C  
HETATM   24  C23 UNL     1       6.943   3.702  -1.032  1.00  0.00           C  
HETATM   25  H1  UNL     1      -8.992   3.376   2.126  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.487   4.371   0.658  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.307   4.083   2.034  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.709   1.613   1.544  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.492   2.143  -0.031  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.229   3.434  -0.428  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.672   2.649   1.064  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.950   1.412  -0.982  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.645   1.068  -1.386  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.269   0.229   1.186  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.973  -0.114   0.781  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.255  -1.255  -1.257  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.753  -2.092   0.217  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.019  -2.085  -1.502  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.130  -0.312  -1.691  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.338   0.097   0.557  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.249  -1.647   0.885  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.610  -1.741  -1.144  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.720   0.010  -1.222  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.330  -0.591  -0.155  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.676   0.378   0.915  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.521  -1.265   2.088  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.178  -1.590   2.334  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.043  -3.707   1.929  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.069  -4.404   0.003  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.165  -4.246  -0.057  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.048  -2.585  -0.749  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.304  -1.718   1.300  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.410  -3.396   1.898  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.479  -2.763   0.708  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.584  -4.101  -0.159  1.00  0.00           H  
HETATM   56  H32 UNL     1       2.737  -2.378  -1.824  1.00  0.00           H  
HETATM   57  H33 UNL     1       4.493  -2.452  -1.725  1.00  0.00           H  
HETATM   58  H34 UNL     1       3.579  -0.178  -1.814  1.00  0.00           H  
HETATM   59  H35 UNL     1       2.677  -0.445  -0.249  1.00  0.00           H  
HETATM   60  H36 UNL     1       5.719  -0.559  -0.550  1.00  0.00           H  
HETATM   61  H37 UNL     1       4.743  -0.768   0.947  1.00  0.00           H  
HETATM   62  H38 UNL     1       4.496   1.735  -0.790  1.00  0.00           H  
HETATM   63  H39 UNL     1       3.736   1.371   0.775  1.00  0.00           H  
HETATM   64  H40 UNL     1       5.870   1.347   1.941  1.00  0.00           H  
HETATM   65  H41 UNL     1       5.639   2.880   1.038  1.00  0.00           H  
HETATM   66  H42 UNL     1       7.396   0.525   0.206  1.00  0.00           H  
HETATM   67  H43 UNL     1       7.905   2.095   0.849  1.00  0.00           H  
HETATM   68  H44 UNL     1       6.388   1.798  -1.801  1.00  0.00           H  
HETATM   69  H45 UNL     1       8.169   2.045  -1.539  1.00  0.00           H  
HETATM   70  H46 UNL     1       5.863   3.925  -1.180  1.00  0.00           H  
HETATM   71  H47 UNL     1       7.346   4.146  -0.109  1.00  0.00           H  
HETATM   72  H48 UNL     1       7.484   4.161  -1.909  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   14   48
CONECT   13   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   70   71   72
END

HMDB0034285
     RDKit          3D
12-Tricosanol
 72 71  0  0  0  0  0  0  0  0999 V2000
   -8.1559    3.6704    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    2.3890    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3464    2.5255    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    1.2761   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.0780    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.1861   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.1311   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.9103    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.8599   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.6492    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -1.6150    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -2.9968    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -3.4854    0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1580    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.7916    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -3.0168    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -2.1875   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.7069   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.2733   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    1.2237    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    1.8031    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274    1.5794    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    2.2227   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    3.7024   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915    3.3763    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4866    4.3710    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    4.0834    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    1.6129    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4924    2.1432   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    3.4337   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    2.6485    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497    1.4118   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455    1.0684   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    0.2290    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.1143    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -1.2549   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -2.0921    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -2.0848   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3119   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.0972    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -1.6466    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -1.7405   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.0103   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.5911   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.3779    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -1.2653    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.5903    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -3.7074    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -4.4045    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -4.2456   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.5854   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.7178    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -3.3957    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -2.7626    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -4.1006   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -2.3782   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -2.4519   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.1782   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.4452   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.5595   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -0.7683    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.7345   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.3706    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    1.3474    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.8796    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    0.5246    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0949    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885    1.7981   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    2.0449   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    3.9247   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    4.1461   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    4.1610   -1.9093 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
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  1 25  1  0
  1 26  1  0
  1 27  1  0
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 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₄₈O

Average Molecular Weight

340.6266

Monoisotopic Molecular Weight

340.370516158

IUPAC Name

tricosan-12-ol

Traditional Name

tricosan-12-ol

CAS Registry Number

24897-74-3

SMILES

CCCCCCCCCCCC(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C23H48O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3

InChI Key

PFMNFSXMCRSYMU-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034285)
Cell membrane (HMDB: HMDB0034285)

Biofluid or Excreta

Urine (HMDB: HMDB0034285)

Cellular substructure

Extracellular (HMDB: HMDB0034285)
Membrane (HMDB: HMDB0034285)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034285)

Source

Endogenous

Endogenous (HMDB: HMDB0034285)

Animal

Animal (HMDB: HMDB0034285)

Exogenous

Food

Food (HMDB: HMDB0034285)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034285)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034285)

Cellular process

Cell signaling (HMDB: HMDB0034285)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034285)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034285)

Nutrient

Nutrient (HMDB: HMDB0034285)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034285)

Emulsifier (HMDB: HMDB0034285)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.4e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	9.52	ALOGPS
logP	9.3	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	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	20	ChemAxon
Refractivity	109.29 m³·mol⁻¹	ChemAxon
Polarizability	48.72 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]+	189.78	31661259
DarkChem	[M-H]-	191.951	31661259
DeepCCS	[M+H]+	192.538	30932474
DeepCCS	[M-H]-	190.069	30932474
DeepCCS	[M-2H]-	224.016	30932474
DeepCCS	[M+Na]+	199.368	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	206.5	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	196.3	32859911
AllCCS	[M+HCOO]-	198.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Tricosanol	CCCCCCCCCCCC(O)CCCCCCCCCCC	2698.8	Standard polar	33892256
12-Tricosanol	CCCCCCCCCCCC(O)CCCCCCCCCCC	2553.3	Standard non polar	33892256
12-Tricosanol	CCCCCCCCCCCC(O)CCCCCCCCCCC	2495.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Tricosanol,1TMS,isomer #1	CCCCCCCCCCCC(CCCCCCCCCCC)O[Si](C)(C)C	2447.9	Semi standard non polar	33892256
12-Tricosanol,1TBDMS,isomer #1	CCCCCCCCCCCC(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2747.7	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 - 12-Tricosanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-059l-5942000000-fbed09f6866d658a2d0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Tricosanol GC-MS (1 TMS) - 70eV, Positive	splash10-00g1-9113000000-ce92b369d047192769ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Tricosanol 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 - 12-Tricosanol 10V, Positive-QTOF	splash10-00dl-0009000000-a8dc4bf165d06cb686d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 20V, Positive-QTOF	splash10-05fu-4649000000-c93513670c528e9f0662	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 40V, Positive-QTOF	splash10-052f-9320000000-556a3e42080cb40f1cf5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 10V, Negative-QTOF	splash10-000i-0009000000-c69fbcf046b9cbf9a993	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 20V, Negative-QTOF	splash10-000i-0109000000-460a032c6756bee37b99	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 40V, Negative-QTOF	splash10-0540-4902000000-fb087ed15e65f12b0dd7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 10V, Negative-QTOF	splash10-000i-0009000000-d36c21879e4f752cd6b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 20V, Negative-QTOF	splash10-000i-0009000000-02933d8195838315ac2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 40V, Negative-QTOF	splash10-008i-0394000000-6796a2210db168475c77	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 10V, Positive-QTOF	splash10-00dl-2019000000-0de88ea939557174c976	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 20V, Positive-QTOF	splash10-05fr-9136000000-4d2210e835e917a0e85b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Tricosanol 40V, Positive-QTOF	splash10-052f-9000000000-14b56e9fe5f8ae55066b	2021-09-25	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

FDB012623

KNApSAcK ID

C00058050

Chemspider ID

2341491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084429

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841661

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 12-Tricosanol (HMDB0034285)

MOL for HMDB0034285 (12-Tricosanol)

3D MOL for HMDB0034285 (12-Tricosanol)

3D SDF for HMDB0034285 (12-Tricosanol)

3D-SDF for HMDB0034285 (12-Tricosanol)

PDB for HMDB0034285 (12-Tricosanol)

3D PDB for HMDB0034285 (12-Tricosanol)

SMILES for HMDB0034285 (12-Tricosanol)

INCHI for HMDB0034285 (12-Tricosanol)

Structure for HMDB0034285 (12-Tricosanol)

3D Structure for HMDB0034285 (12-Tricosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra