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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:18 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029586

Secondary Accession Numbers

HMDB29586

Metabolite Identification

Common Name

Octadecylamine

Description

Octadecylamine, also known as N-stearylamine or 1-aminooctadecane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a significant number of articles have been published on Octadecylamine.

Structure

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

HMDB0029586
     RDKit          3D
Octadecylamine
 58 57  0  0  0  0  0  0  0  0999 V2000
    5.8724   -1.7674    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7887    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9386   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.8452   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    0.4952   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.5491   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.8624   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    2.1780    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.1967    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.1011    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.0966    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.0332    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -0.4816   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.6227   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -1.6208   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479   -1.7169   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015   -0.4403   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    0.1824    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    0.5449    1.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -2.6601    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -1.3259    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -2.1794    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.2423    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508   -0.7771    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -0.1998   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -1.9379   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677   -0.9050   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -1.6920   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.2897   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    0.6336    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.3198   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    0.4036   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    1.9834   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    2.6536   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    3.1673    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.2790    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.1963    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.5824    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.7706   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.1033    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -0.9025    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.4378    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.7424    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.9599    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.4088   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.3477   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.9917   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.3606   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -2.6409   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4149    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -2.5782   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779   -1.9964   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307    0.3013   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519   -0.6028   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532    1.1319    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369   -0.4386    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    0.5226    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.5091    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
M  END

  Mrv0541 05061304492D          

 19 18  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 N   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
M  END
> <DATABASE_ID>
HMDB0029586

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3

> <INCHI_KEY>
REYJJPSVUYRZGE-UHFFFAOYSA-N

> <FORMULA>
C18H39N

> <MOLECULAR_WEIGHT>
269.509

> <EXACT_MASS>
269.308250253

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12662330125989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecan-1-amine

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
6.922401459333333

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497374561691

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
88.20639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029586
     RDKit          3D
Octadecylamine
 58 57  0  0  0  0  0  0  0  0999 V2000
    5.8724   -1.7674    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7887    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9386   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.8452   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    0.4952   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.5491   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.8624   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    2.1780    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.1967    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.1011    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.0966    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.0332    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -0.4816   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.6227   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -1.6208   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479   -1.7169   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015   -0.4403   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    0.1824    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    0.5449    1.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -2.6601    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -1.3259    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -2.1794    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.2423    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508   -0.7771    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -0.1998   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -1.9379   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677   -0.9050   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -1.6920   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.2897   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    0.6336    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.3198   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    0.4036   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    1.9834   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    2.6536   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    3.1673    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.2790    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.1963    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.5824    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.7706   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.1033    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -0.9025    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.4378    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.7424    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.9599    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.4088   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.3477   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.9917   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.3606   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -2.6409   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4149    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -2.5782   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779   -1.9964   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307    0.3013   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519   -0.6028   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532    1.1319    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369   -0.4386    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    0.5226    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.5091    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  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      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      41.153  11.439   0.000  0.00  0.00           N+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                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0029586
HETATM    1  C1  UNL     1       5.872  -1.767   1.534  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.572  -0.789   0.684  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.407  -0.939  -0.785  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.021  -0.845  -1.305  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.367   0.495  -0.994  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.956   0.549  -1.540  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.330   1.862  -1.231  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.225   2.178   0.225  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.417   1.197   1.006  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.015   1.101   0.510  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.789   0.097   1.332  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.208  -0.033   0.896  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.320  -0.482  -0.530  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.764  -0.623  -0.976  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.533  -1.621  -0.167  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.948  -1.717  -0.667  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.701  -0.440  -0.608  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.867   0.182   0.731  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.672   0.545   1.416  1.00  0.00           N  
HETATM   20  H1  UNL     1       6.503  -2.660   1.795  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.591  -1.326   2.531  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.934  -2.179   1.121  1.00  0.00           H  
HETATM   23  H4  UNL     1       6.202   0.242   0.963  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.651  -0.777   0.942  1.00  0.00           H  
HETATM   25  H6  UNL     1       7.033  -0.200  -1.326  1.00  0.00           H  
HETATM   26  H7  UNL     1       6.809  -1.938  -1.076  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.068  -0.905  -2.414  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.365  -1.692  -0.998  1.00  0.00           H  
HETATM   29  H10 UNL     1       5.000   1.290  -1.440  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.267   0.634   0.118  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.420  -0.320  -1.118  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.966   0.404  -2.640  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.360   1.983  -1.756  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.997   2.654  -1.683  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.725   3.167   0.314  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.213   2.279   0.691  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.887   0.196   1.091  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.348   1.582   2.054  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.055   0.771  -0.547  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.471   2.103   0.567  1.00  0.00           H  
HETATM   41  H22 UNL     1      -0.312  -0.903   1.323  1.00  0.00           H  
HETATM   42  H23 UNL     1      -0.723   0.438   2.402  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.716  -0.742   1.587  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.706   0.960   1.003  1.00  0.00           H  
HETATM   45  H26 UNL     1      -1.758  -1.409  -0.682  1.00  0.00           H  
HETATM   46  H27 UNL     1      -1.910   0.348  -1.181  1.00  0.00           H  
HETATM   47  H28 UNL     1      -3.741  -0.992  -2.021  1.00  0.00           H  
HETATM   48  H29 UNL     1      -4.244   0.361  -0.981  1.00  0.00           H  
HETATM   49  H30 UNL     1      -4.069  -2.641  -0.333  1.00  0.00           H  
HETATM   50  H31 UNL     1      -4.511  -1.415   0.932  1.00  0.00           H  
HETATM   51  H32 UNL     1      -6.491  -2.578  -0.218  1.00  0.00           H  
HETATM   52  H33 UNL     1      -5.878  -1.996  -1.763  1.00  0.00           H  
HETATM   53  H34 UNL     1      -6.231   0.301  -1.296  1.00  0.00           H  
HETATM   54  H35 UNL     1      -7.752  -0.603  -1.007  1.00  0.00           H  
HETATM   55  H36 UNL     1      -7.453   1.132   0.568  1.00  0.00           H  
HETATM   56  H37 UNL     1      -7.537  -0.439   1.375  1.00  0.00           H  
HETATM   57  H38 UNL     1      -5.734   0.523   2.443  1.00  0.00           H  
HETATM   58  H39 UNL     1      -5.396   1.509   1.133  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   57   58
END

HMDB0029586
     RDKit          3D
Octadecylamine
 58 57  0  0  0  0  0  0  0  0999 V2000
    5.8724   -1.7674    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7887    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9386   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.8452   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    0.4952   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.5491   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.8624   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    2.1780    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.1967    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.1011    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.0966    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.0332    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -0.4816   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.6227   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -1.6208   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479   -1.7169   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015   -0.4403   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    0.1824    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    0.5449    1.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -2.6601    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -1.3259    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -2.1794    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.2423    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508   -0.7771    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -0.1998   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -1.9379   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677   -0.9050   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -1.6920   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.2897   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    0.6336    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.3198   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    0.4036   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    1.9834   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    2.6536   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    3.1673    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.2790    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.1963    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.5824    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.7706   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.1033    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -0.9025    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.4378    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.7424    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.9599    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.4088   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.3477   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.9917   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.3606   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -2.6409   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4149    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -2.5782   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779   -1.9964   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307    0.3013   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519   -0.6028   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532    1.1319    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369   -0.4386    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    0.5226    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.5091    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Aminooctadecane	ChEBI
1-Octadecanamine	ChEBI
1-Octadecylamine	ChEBI
Monooctadecylamine	ChEBI
N-Octadecylamine	ChEBI
N-Stearylamine	ChEBI
Stearamine	ChEBI
Stearyl amine	ChEBI
Stearylamine	ChEBI
1-Octadecanamine, 9ci	HMDB
Adogenen 142	HMDB
Alamine 7	HMDB
Alamine 7D	HMDB
Amine ab	HMDB
Amines, hydrogenated tallow alkyl	HMDB
Armeen 1180	HMDB
Armeen 118D	HMDB
Armeen 18	HMDB
Armeen 18D	HMDB
Armid HTD	HMDB
Armofilm	HMDB
Crodamine 1.18D	HMDB
Farmin 80	HMDB
Hydrogenated tallowamine	HMDB
Kemamine p 990	HMDB
Kemamine p-990, p-990D	HMDB
Kemamine P990	HMDB
Nissan amine ab	HMDB
Noram SH	HMDB
Octadecan-1-amine	HMDB
OCTADECANE,1-amino	HMDB
Octadecylamineadogenen 142	HMDB
Oktadecylamin	HMDB
Steamfilm FG	HMDB
Tallow amine, hydrogenated	HMDB
1-Octadecanamine, hydrochloride	HMDB
Octadecyl ammonium chloride	HMDB
Stearylamine hydrochloride	HMDB
Octadecylamine hydrochloride	HMDB
1-Octadecanamine, hydrochloride (1:1)	HMDB
Stearylammonium chloride	HMDB
Octadecylamine	ChEBI

Chemical Formula

C₁₈H₃₉N

Average Molecular Weight

269.509

Monoisotopic Molecular Weight

269.308250253

IUPAC Name

octadecan-1-amine

Traditional Name

octadecylamine

CAS Registry Number

124-30-1

SMILES

CCCCCCCCCCCCCCCCCCN

InChI Identifier

InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3

InChI Key

REYJJPSVUYRZGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:63866 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029586)
Cell membrane (HMDB: HMDB0029586)

Source

Endogenous

Endogenous (HMDB: HMDB0029586)

Exogenous

Food

Food (HMDB: HMDB0029586)

Exogenous (HMDB: HMDB0029586)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	49 - 52 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.12 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	3.3e-05 g/L	ALOGPS
logP	8.27	ALOGPS
logP	6.92	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	88.21 m³·mol⁻¹	ChemAxon
Polarizability	39.13 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]+	172.854	31661259
DarkChem	[M-H]-	173.056	31661259
DeepCCS	[M+H]+	172.058	30932474
DeepCCS	[M-H]-	168.039	30932474
DeepCCS	[M-2H]-	205.826	30932474
DeepCCS	[M+Na]+	181.491	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.0	32859911
AllCCS	[M+Na]+	183.8	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octadecylamine	CCCCCCCCCCCCCCCCCCN	2275.8	Standard polar	33892256
Octadecylamine	CCCCCCCCCCCCCCCCCCN	2144.9	Standard non polar	33892256
Octadecylamine	CCCCCCCCCCCCCCCCCCN	2068.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octadecylamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN[Si](C)(C)C	2266.0	Semi standard non polar	33892256
Octadecylamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN[Si](C)(C)C	2229.5	Standard non polar	33892256
Octadecylamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	2468.1	Semi standard non polar	33892256
Octadecylamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	2489.1	Standard non polar	33892256
Octadecylamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN[Si](C)(C)C(C)(C)C	2487.5	Semi standard non polar	33892256
Octadecylamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN[Si](C)(C)C(C)(C)C	2432.2	Standard non polar	33892256
Octadecylamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.3	Semi standard non polar	33892256
Octadecylamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2778.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9620000000-d0c51790ac4dfb6c61a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecylamine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-00di-0090000000-4de647043296febab8b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-000i-9000000000-ebf388dc55fd6acec40a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-000i-9000000000-a74f36660ee2ff74827b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-000i-9000000000-5f5a770c8835bea05c95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-000i-9000000000-59c11323d3ef1c2940a2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-00di-0090000000-a9d76e03bc7ec4910dc9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-00di-4090000000-f63a914ff7c1ac211303	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-00di-9000000000-5dd321b564f1fce02fdd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-00di-9000000000-f889346f99d6d7db1b81	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-00di-9000000000-0fea8743cbffa1f47cc9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-00di-9000000000-53b5cfe29b50d0516525	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-0uk9-9660000000-72d3715889c0876f6a6e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine ESI-ITFT , positive-QTOF	splash10-0ue9-4890000000-b827893c3c73e7734681	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOF	splash10-00di-0090000000-8e224569e1c307d0870d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOF	splash10-000i-9000000000-b0c6dea58b3ee2a72e2b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOF	splash10-000i-9000000000-2b355d36747746bb1c7f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOF	splash10-000i-9000000000-4396ff78c3e79cf0697e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOF	splash10-000i-9000000000-deadf141c1fe66949fac	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octadecylamine APCI-ITFT , positive-QTOF	splash10-00di-0090000000-d098665a0cf9cd03f30d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecylamine 10V, Positive-QTOF	splash10-0fk9-0090000000-d2873496d1221d609ff0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecylamine 20V, Positive-QTOF	splash10-0uk9-5590000000-1ab82a0226f8cc3b3351	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecylamine 40V, Positive-QTOF	splash10-052f-9410000000-af29abdabd02c89758de	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecylamine 10V, Negative-QTOF	splash10-014i-0090000000-3a82944065654c7b2d28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecylamine 20V, Negative-QTOF	splash10-014i-0090000000-b2dbe87b8c811dad5543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecylamine 40V, Negative-QTOF	splash10-0ukl-7790000000-8a1cd7a646606be6bd50	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB000745

KNApSAcK ID

Not Available

Chemspider ID

15016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15793

PDB ID

Not Available

ChEBI ID

63866

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1195081

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Octadecylamine (HMDB0029586)

MOL for HMDB0029586 (Octadecylamine)

3D MOL for HMDB0029586 (Octadecylamine)

3D SDF for HMDB0029586 (Octadecylamine)

3D-SDF for HMDB0029586 (Octadecylamine)

PDB for HMDB0029586 (Octadecylamine)

3D PDB for HMDB0029586 (Octadecylamine)

SMILES for HMDB0029586 (Octadecylamine)

INCHI for HMDB0029586 (Octadecylamine)

Structure for HMDB0029586 (Octadecylamine)

3D Structure for HMDB0029586 (Octadecylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra