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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:55 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032112

Secondary Accession Numbers

HMDB32112

Metabolite Identification

Common Name

1,2,4-Nonadecanetriol

Description

1,2,4-Nonadecanetriol, also known as 124-trihydroxynonadecane, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 1,2,4-nonadecanetriol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,2,4-Nonadecanetriol.

Structure

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

HMDB0032112
     RDKit          3D
1,2,4-Nonadecanetriol
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.6666   -0.9329    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -0.2864    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -0.8119    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -0.2065    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -0.5710   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1820   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    1.2120   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    1.9961   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.3442   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    1.2440   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    0.5917   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    0.4561   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.2050   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.5603   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.0065    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -0.2212   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.1290   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -0.7888    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -0.0315    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.1405    2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.9087    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -1.1614    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8616   -1.9562    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5944   -0.3509    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3874   -0.8740    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724    0.8046    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438   -0.6528   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -0.5607    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -1.9145    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.5747    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.8933    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -0.1863   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -1.7153   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -0.7911   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.7102   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    1.7817   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    1.2296   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    2.9540   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    2.3341   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    0.3467    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    1.9915    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.2290   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    0.5339   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    1.2315    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.3966   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2782   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.3822   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.2468   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -1.2362   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.6238   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.6941    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.6235    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.0000    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.7505   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534   -2.0110   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -0.8732   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8460    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    0.9313    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -0.7059    3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082   -1.8972    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -0.4908    3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   -0.3966    0.9252 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
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 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
M  END


  Mrv0541 02241211542D          

 22 21  0  0  0  0            999 V2000
   -6.7260    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.6191    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
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032112

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20/h18-22H,2-17H2,1H3

> <INCHI_KEY>
BADVLZPPYIABDS-UHFFFAOYSA-N

> <FORMULA>
C19H40O3

> <MOLECULAR_WEIGHT>
316.5191

> <EXACT_MASS>
316.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98794179237193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonadecane-1,2,4-triol

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
4.939435781

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.172085921145062

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.168676430764624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7227167368545206

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
94.13729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonadecane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032112
     RDKit          3D
1,2,4-Nonadecanetriol
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.6666   -0.9329    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -0.2864    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -0.8119    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -0.2065    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -0.5710   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1820   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    1.2120   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    1.9961   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.3442   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    1.2440   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    0.5917   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    0.4561   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.2050   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.5603   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.0065    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -0.2212   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.1290   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -0.7888    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -0.0315    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.1405    2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.9087    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -1.1614    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8616   -1.9562    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5944   -0.3509    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3874   -0.8740    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724    0.8046    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438   -0.6528   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -0.5607    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -1.9145    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.5747    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.8933    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -0.1863   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -1.7153   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -0.7911   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.7102   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    1.7817   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    1.2296   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    2.9540   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    2.3341   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    0.3467    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    1.9915    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.2290   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    0.5339   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    1.2315    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.3966   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2782   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.3822   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.2468   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -1.2362   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.6238   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.6941    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.6235    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.0000    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.7505   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534   -2.0110   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -0.8732   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8460    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    0.9313    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -0.7059    3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082   -1.8972    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -0.4908    3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   -0.3966    0.9252 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 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
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  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     -12.555   1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.221   0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.886   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.552   0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.217   1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.883   0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.548   1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.214   0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.879   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.545   0.387   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.789   1.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.124   0.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.458   1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.793   0.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.127   1.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.462   0.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.796   1.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.130   0.387   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.465   1.156   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.555   0.066   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.462  -1.156   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.130  -1.156   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   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0032112
HETATM    1  C1  UNL     1      -8.667  -0.933   1.559  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.561  -0.286   0.706  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.262  -0.812   1.234  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.067  -0.207   0.459  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.179  -0.571  -0.961  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.109  -0.182  -1.872  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.740   1.212  -2.149  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.205   1.996  -1.014  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.984   1.344  -0.409  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.914   1.244  -1.469  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.301   0.592  -0.819  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.409   0.456  -1.807  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.615  -0.205  -1.158  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.155   0.560  -0.009  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.325  -0.007   0.704  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.565  -0.221  -0.066  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.301  -1.129  -1.123  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.731  -0.789   0.655  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.274  -0.032   1.805  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.339   0.140   2.819  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.376  -0.909   2.423  1.00  0.00           C  
HETATM   22  O3  UNL     1       9.379  -1.161   1.520  1.00  0.00           O  
HETATM   23  H1  UNL     1      -8.862  -1.956   1.205  1.00  0.00           H  
HETATM   24  H2  UNL     1      -9.594  -0.351   1.364  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.387  -0.874   2.614  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.572   0.805   0.783  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.744  -0.653  -0.327  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.095  -0.561   2.291  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.203  -1.914   1.085  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.181  -0.575   0.981  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.153   0.893   0.598  1.00  0.00           H  
HETATM   32  H10 UNL     1      -6.165  -0.186  -1.408  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.242  -1.715  -1.009  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.154  -0.791  -1.603  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.358  -0.710  -2.879  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.599   1.782  -2.639  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.970   1.230  -2.984  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.747   2.954  -1.505  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.891   2.334  -0.258  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.224   0.347   0.001  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.578   1.991   0.421  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.662   2.229  -1.877  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.226   0.534  -2.264  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.559   1.231   0.057  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.006  -0.397  -0.423  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.063  -0.278  -2.587  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.670   1.382  -2.326  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.406  -0.247  -1.967  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.344  -1.236  -0.951  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.365   1.624  -0.323  1.00  0.00           H  
HETATM   51  H29 UNL     1       2.345   0.694   0.771  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.466   0.623   1.622  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.996  -1.000   1.133  1.00  0.00           H  
HETATM   54  H32 UNL     1       5.825   0.751  -0.572  1.00  0.00           H  
HETATM   55  H33 UNL     1       5.153  -2.011  -0.699  1.00  0.00           H  
HETATM   56  H34 UNL     1       7.570  -0.873  -0.101  1.00  0.00           H  
HETATM   57  H35 UNL     1       6.542  -1.846   0.958  1.00  0.00           H  
HETATM   58  H36 UNL     1       7.734   0.931   1.494  1.00  0.00           H  
HETATM   59  H37 UNL     1       6.249  -0.706   3.328  1.00  0.00           H  
HETATM   60  H38 UNL     1       7.908  -1.897   2.684  1.00  0.00           H  
HETATM   61  H39 UNL     1       8.755  -0.491   3.357  1.00  0.00           H  
HETATM   62  H40 UNL     1       9.577  -0.397   0.925  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   18   54
CONECT   17   55
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   60   61
CONECT   22   62
END

HMDB0032112
     RDKit          3D
1,2,4-Nonadecanetriol
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.6666   -0.9329    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -0.2864    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -0.8119    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -0.2065    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -0.5710   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1820   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    1.2120   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    1.9961   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.3442   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    1.2440   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    0.5917   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    0.4561   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.2050   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.5603   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.0065    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -0.2212   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.1290   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -0.7888    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -0.0315    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.1405    2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.9087    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -1.1614    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8616   -1.9562    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5944   -0.3509    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3874   -0.8740    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724    0.8046    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438   -0.6528   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950   -0.5607    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -1.9145    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.5747    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.8933    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -0.1863   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -1.7153   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -0.7911   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.7102   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    1.7817   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    1.2296   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    2.9540   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    2.3341   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    0.3467    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    1.9915    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.2290   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    0.5339   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    1.2315    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.3966   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2782   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.3822   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.2468   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -1.2362   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.6238   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.6941    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.6235    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.0000    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.7505   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534   -2.0110   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -0.8732   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8460    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    0.9313    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -0.7059    3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082   -1.8972    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -0.4908    3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   -0.3966    0.9252 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 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
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
124-Trihydroxynonadecane	HMDB

Chemical Formula

C₁₉H₄₀O₃

Average Molecular Weight

316.5191

Monoisotopic Molecular Weight

316.297745146

IUPAC Name

nonadecane-1,2,4-triol

Traditional Name

nonadecane-1,2,4-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)CC(O)CO

InChI Identifier

InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20/h18-22H,2-17H2,1H3

InChI Key

BADVLZPPYIABDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032112)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032112)

Source

Endogenous

Endogenous (HMDB: HMDB0032112)

Plant

Plant (HMDB: HMDB0032112)

Animal

Animal (HMDB: HMDB0032112)

Exogenous

Food

Food (HMDB: HMDB0032112)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0032112)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032112)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032112)

Lipid metabolism pathway (HMDB: HMDB0032112)

Cellular process

Cell signaling (HMDB: HMDB0032112)

Biochemical process

Lipid transport (HMDB: HMDB0032112)

Role

Biological role

Energy source (HMDB: HMDB0032112)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032112)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	79 - 81 °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	0.0078 g/L	ALOGPS
logP	5.43	ALOGPS
logP	4.94	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	94.14 m³·mol⁻¹	ChemAxon
Polarizability	41.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	182.296	31661259
DarkChem	[M-H]-	183.822	31661259
DeepCCS	[M+H]+	181.614	30932474
DeepCCS	[M-H]-	177.924	30932474
DeepCCS	[M-2H]-	214.463	30932474
DeepCCS	[M+Na]+	190.435	30932474
AllCCS	[M+H]+	192.5	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	195.1	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.89 minutes	32390414
Predicted by Siyang on May 30, 2022	16.908 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.27 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2939.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	309.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	774.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	683.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	160.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1590.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	561.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1762.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	550.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	373.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	270.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,4-Nonadecanetriol	CCCCCCCCCCCCCCCC(O)CC(O)CO	3450.3	Standard polar	33892256
1,2,4-Nonadecanetriol	CCCCCCCCCCCCCCCC(O)CC(O)CO	2419.0	Standard non polar	33892256
1,2,4-Nonadecanetriol	CCCCCCCCCCCCCCCC(O)CC(O)CO	2582.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,4-Nonadecanetriol,1TMS,isomer #1	CCCCCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C	2595.1	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,1TMS,isomer #2	CCCCCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C	2558.7	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,1TMS,isomer #3	CCCCCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C	2620.6	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,2TMS,isomer #1	CCCCCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C)O[Si](C)(C)C	2570.5	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,2TMS,isomer #2	CCCCCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C)O[Si](C)(C)C	2616.2	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,2TMS,isomer #3	CCCCCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C)O[Si](C)(C)C	2593.9	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,3TMS,isomer #1	CCCCCCCCCCCCCCCC(CC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2603.4	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C(C)(C)C	2840.7	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C(C)(C)C	2823.2	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C(C)(C)C	2856.4	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3031.1	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3057.1	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3079.1	Semi standard non polar	33892256
1,2,4-Nonadecanetriol,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3303.8	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 - 1,2,4-Nonadecanetriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vt-9460000000-56b04ce77bcf5f1b184d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Nonadecanetriol GC-MS (3 TMS) - 70eV, Positive	splash10-0690-9432240000-092d4fb79e3373f5c745	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Nonadecanetriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Nonadecanetriol 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 - 1,2,4-Nonadecanetriol 10V, Positive-QTOF	splash10-00kb-0093000000-87dfaaed4c74706add9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 20V, Positive-QTOF	splash10-01pk-5190000000-63774a2d7a9429fbb105	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 40V, Positive-QTOF	splash10-06sa-8590000000-12bad5f62bded6b20ca4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 10V, Negative-QTOF	splash10-014i-2089000000-ac4292be171fa82da9f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 20V, Negative-QTOF	splash10-0aor-7091000000-9a5037de8041508febd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 40V, Negative-QTOF	splash10-0a4l-9040000000-769816b2424713abedc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 10V, Negative-QTOF	splash10-01b9-9026000000-a40f214aec7eeabf0ff8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 20V, Negative-QTOF	splash10-0ab9-9020000000-605826ad5b170966da0e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 40V, Negative-QTOF	splash10-0a4l-9000000000-4d99fbd56244408c4a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 10V, Positive-QTOF	splash10-014i-3059000000-5e0142756aa9ca13a8c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 20V, Positive-QTOF	splash10-0aor-9022000000-c9cf019ac5a62cc8ec44	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Nonadecanetriol 40V, Positive-QTOF	splash10-0a4l-9000000000-4b784edb653a60f35fcc	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

FDB008834

KNApSAcK ID

Not Available

Chemspider ID

8742839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10567452

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 1,2,4-Nonadecanetriol (HMDB0032112)

MOL for HMDB0032112 (1,2,4-Nonadecanetriol)

3D MOL for HMDB0032112 (1,2,4-Nonadecanetriol)

3D SDF for HMDB0032112 (1,2,4-Nonadecanetriol)

3D-SDF for HMDB0032112 (1,2,4-Nonadecanetriol)

PDB for HMDB0032112 (1,2,4-Nonadecanetriol)

3D PDB for HMDB0032112 (1,2,4-Nonadecanetriol)

SMILES for HMDB0032112 (1,2,4-Nonadecanetriol)

INCHI for HMDB0032112 (1,2,4-Nonadecanetriol)

Structure for HMDB0032112 (1,2,4-Nonadecanetriol)

3D Structure for HMDB0032112 (1,2,4-Nonadecanetriol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra