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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:56:29 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034146

Secondary Accession Numbers

HMDB34146

Metabolite Identification

Common Name

Octadecanamide

Description

Octadecanamide, also known as stearamide or kemamide S, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Thus, octadecanamide is considered to be a fatty amide. Octadecanamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Octadecanamide.

Structure

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

HMDB0034146
     RDKit          3D
Octadecanamide
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.5688   -3.7437    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -2.2749    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -1.8506    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.3610    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.2052    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0095   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.6000   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.0278    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.5995    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    0.4131   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    1.0620   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    0.8260   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    1.4012   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    1.0986   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    1.7093   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    1.4483    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135    0.0576    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.7746   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -2.1561   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5691   -0.3153   -1.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -4.3333    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -3.9478    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -4.1366   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -1.6863    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738   -2.0594    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -2.4106    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -2.1285   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    0.1943    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -0.2132    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    1.3084    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -0.1803    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -1.0463   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.5457   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    0.3546   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.6855   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.0987    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -1.1352    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.7034    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.1978    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.6271   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.0080   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    2.0850   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    0.3893    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.0327   -2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.3206   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    2.5435   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.1215   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158    1.4502   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -0.0247   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    2.8588   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    1.4922    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.9930    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0702    2.0415    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926    0.0497    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -0.4759    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713   -2.8818    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.4656   -0.9428 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
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
M  END


  Mrv0541 02241217482D          

 20 19  0  0  0  0            999 V2000
    2.5159    2.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    2.1034    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
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034146

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)

> <INCHI_KEY>
LYRFLYHAGKPMFH-UHFFFAOYSA-N

> <FORMULA>
C18H37NO

> <MOLECULAR_WEIGHT>
283.4925

> <EXACT_MASS>
283.287514811

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.02684410334351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanamide

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
6.338777494000001

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.88392054176838

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5790839092476204

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
88.10779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034146
     RDKit          3D
Octadecanamide
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.5688   -3.7437    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -2.2749    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -1.8506    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.3610    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.2052    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0095   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.6000   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.0278    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.5995    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    0.4131   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    1.0620   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    0.8260   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    1.4012   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    1.0986   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    1.7093   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    1.4483    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135    0.0576    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.7746   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -2.1561   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5691   -0.3153   -1.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -4.3333    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -3.9478    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -4.1366   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -1.6863    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738   -2.0594    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -2.4106    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -2.1285   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    0.1943    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -0.2132    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    1.3084    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -0.1803    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -1.0463   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.5457   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    0.3546   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.6855   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.0987    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -1.1352    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.7034    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.1978    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.6271   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.0080   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    2.0850   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    0.3893    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.0327   -2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.3206   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    2.5435   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.1215   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158    1.4502   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -0.0247   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    2.8588   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    1.4922    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.9930    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0702    2.0415    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926    0.0497    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -0.4759    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713   -2.8818    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.4656   -0.9428 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
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  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  N   UNK     0       4.696   3.926   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.310   3.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.310   1.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.078   0.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.078  -0.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.310  -1.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.310  -3.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.078  -3.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.692  -3.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.692  -3.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.078  -3.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.310  -3.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.696  -3.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.696  -1.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.310  -0.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.310   0.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.078   1.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.692   0.692   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.692  -0.846   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.078   3.926   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
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                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0034146
HETATM    1  C1  UNL     1       7.569  -3.744   0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.410  -2.275   0.843  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.938  -1.851   0.781  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.926  -0.361   1.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.522   0.205   1.024  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.850   0.009  -0.291  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.457   0.600  -0.250  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.593  -0.028   0.792  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.223   0.600   0.798  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.423   0.413  -0.528  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.851   1.062  -0.499  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.410   0.826  -1.854  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.683   1.401  -2.252  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.905   1.099  -1.463  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.913   1.709  -0.132  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.164   1.448   0.657  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.514   0.058   0.952  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.915  -0.775  -0.177  1.00  0.00           C  
HETATM   19  N1  UNL     1      -6.578  -2.156  -0.224  1.00  0.00           N  
HETATM   20  O1  UNL     1      -7.569  -0.315  -1.136  1.00  0.00           O  
HETATM   21  H1  UNL     1       7.548  -4.333   1.536  1.00  0.00           H  
HETATM   22  H2  UNL     1       8.561  -3.948   0.096  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.806  -4.137  -0.115  1.00  0.00           H  
HETATM   24  H4  UNL     1       7.988  -1.686   0.114  1.00  0.00           H  
HETATM   25  H5  UNL     1       7.774  -2.059   1.868  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.429  -2.411   1.591  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.475  -2.129  -0.166  1.00  0.00           H  
HETATM   28  H8  UNL     1       6.563   0.194   0.346  1.00  0.00           H  
HETATM   29  H9  UNL     1       6.321  -0.213   2.070  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.635   1.308   1.179  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.994  -0.180   1.894  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.741  -1.046  -0.588  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.418   0.546  -1.068  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.012   0.355  -1.253  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.450   1.685  -0.169  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.989   0.099   1.825  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.502  -1.135   0.654  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.354   1.703   0.955  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.360   0.198   1.645  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.513  -0.627  -0.827  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.115   1.008  -1.290  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.773   2.085  -0.151  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.346   0.389   0.281  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.598   1.033  -2.648  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.481  -0.321  -1.968  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.592   2.543  -2.334  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.896   1.121  -3.346  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.816   1.450  -2.042  1.00  0.00           H  
HETATM   49  H29 UNL     1      -4.986  -0.025  -1.337  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.873   2.859  -0.278  1.00  0.00           H  
HETATM   51  H31 UNL     1      -4.053   1.492   0.519  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.981   1.993   0.080  1.00  0.00           H  
HETATM   53  H33 UNL     1      -6.070   2.042   1.631  1.00  0.00           H  
HETATM   54  H34 UNL     1      -7.393   0.050   1.684  1.00  0.00           H  
HETATM   55  H35 UNL     1      -5.662  -0.476   1.479  1.00  0.00           H  
HETATM   56  H36 UNL     1      -6.971  -2.882   0.393  1.00  0.00           H  
HETATM   57  H37 UNL     1      -5.872  -2.466  -0.943  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   20   20
CONECT   19   56   57
END

HMDB0034146
     RDKit          3D
Octadecanamide
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.5688   -3.7437    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -2.2749    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -1.8506    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.3610    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.2052    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0095   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.6000   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.0278    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.5995    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    0.4131   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    1.0620   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    0.8260   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    1.4012   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    1.0986   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    1.7093   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    1.4483    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135    0.0576    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -0.7746   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -2.1561   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5691   -0.3153   -1.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -4.3333    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -3.9478    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -4.1366   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -1.6863    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738   -2.0594    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -2.4106    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -2.1285   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    0.1943    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -0.2132    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    1.3084    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -0.1803    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -1.0463   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.5457   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    0.3546   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.6855   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.0987    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -1.1352    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.7034    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.1978    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.6271   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.0080   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    2.0850   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    0.3893    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.0327   -2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.3206   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    2.5435   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.1215   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158    1.4502   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -0.0247   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    2.8588   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    1.4922    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.9930    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0702    2.0415    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926    0.0497    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -0.4759    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713   -2.8818    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.4656   -0.9428 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
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Stearamide	ChEBI
Stearic acid amide	ChEBI
Stearate amide	Generator
Kemamide S	MeSH
Adogen 42	HMDB
Advawax 290	HMDB
Amide C-18	HMDB
Amide C18	HMDB
Amide t	HMDB
Armid 18	HMDB
Crodamide S	HMDB
Crodamide S, SR	HMDB
Kemamides	HMDB
Octadecamide	HMDB
Octadecylamide	HMDB
Petrac vyn-eze	HMDB
Stearic amide	HMDB
Stearoylamide	HMDB
Stearoylamine	HMDB
Stearylamide	HMDB
Uniwax 1750	HMDB

Chemical Formula

C₁₈H₃₇NO

Average Molecular Weight

283.4925

Monoisotopic Molecular Weight

283.287514811

IUPAC Name

octadecanamide

Traditional Name

stearamide

CAS Registry Number

124-26-5

SMILES

CCCCCCCCCCCCCCCCCC(N)=O

InChI Identifier

InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)

InChI Key

LYRFLYHAGKPMFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty amide (CHEBI:34900 )
Primary amides (C13846 )
N-acyl amides (C13846 )
Primary amides (LMFA08010003 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	109 °C	Not Available
Boiling Point	408.23 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.029 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.292 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.5e-05 g/L	ALOGPS
logP	7.87	ALOGPS
logP	6.34	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.88	ChemAxon
pKa (Strongest Basic)	-0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	88.11 m³·mol⁻¹	ChemAxon
Polarizability	39.03 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]+	175.706	31661259
DarkChem	[M-H]-	175.432	31661259
DeepCCS	[M+H]+	180.316	30932474
DeepCCS	[M-H]-	176.296	30932474
DeepCCS	[M-2H]-	213.385	30932474
DeepCCS	[M+Na]+	189.285	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.3	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	180.2	32859911
AllCCS	[M+HCOO]-	181.7	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. Predicted by Afia on May 17, 2022.	10.78 minutes	32390414
Predicted by Siyang on May 30, 2022	24.4168 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2978.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	696.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	269.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	369.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	583.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	968.1 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	937.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2277.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	598.4 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	1913.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	804.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	701.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	437.4 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octadecanamide	CCCCCCCCCCCCCCCCCC(N)=O	3345.0	Standard polar	33892256
Octadecanamide	CCCCCCCCCCCCCCCCCC(N)=O	2340.0	Standard non polar	33892256
Octadecanamide	CCCCCCCCCCCCCCCCCC(N)=O	2398.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octadecanamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C	2433.7	Semi standard non polar	33892256
Octadecanamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C	2344.2	Standard non polar	33892256
Octadecanamide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2549.1	Semi standard non polar	33892256
Octadecanamide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2504.2	Standard non polar	33892256
Octadecanamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	2637.6	Semi standard non polar	33892256
Octadecanamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	2550.5	Standard non polar	33892256
Octadecanamide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.4	Semi standard non polar	33892256
Octadecanamide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octadecanamide EI-B (Non-derivatized)	splash10-0a4i-9000000000-9e0257218bfc5bd50b10	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octadecanamide EI-B (Non-derivatized)	splash10-0a4i-9000000000-9e0257218bfc5bd50b10	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9530000000-42eda07ab8c72ac6e50c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octadecanamide 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 - Octadecanamide 10V, Positive-QTOF	splash10-00lr-0090000000-1560eb3762d94248b8d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 20V, Positive-QTOF	splash10-014i-3490000000-056500efdc623f735836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 40V, Positive-QTOF	splash10-052f-9820000000-fe010a6e498b39c6aa46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 10V, Negative-QTOF	splash10-001i-0090000000-54b38622810aab5d71db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 20V, Negative-QTOF	splash10-001l-4090000000-6511b8bb0a98ff7442da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 40V, Negative-QTOF	splash10-0006-9000000000-5236e5b7ee4530fe52d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 10V, Negative-QTOF	splash10-001i-0090000000-884c21ca7a2ca039448b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 20V, Negative-QTOF	splash10-0006-9040000000-f16395fa98d1e40ea2f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 10V, Positive-QTOF	splash10-001i-2090000000-c81ca37d7799cd429fc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 20V, Positive-QTOF	splash10-05o0-9270000000-4b6969535f00eeaa2e38	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadecanamide 40V, Positive-QTOF	splash10-0a4l-9000000000-a5fdb3c3f4095d7ab5c0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31292

PDB ID

Not Available

ChEBI ID

34900

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1270391

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 Octadecanamide (HMDB0034146)

MOL for HMDB0034146 (Octadecanamide)

3D MOL for HMDB0034146 (Octadecanamide)

3D SDF for HMDB0034146 (Octadecanamide)

3D-SDF for HMDB0034146 (Octadecanamide)

PDB for HMDB0034146 (Octadecanamide)

3D PDB for HMDB0034146 (Octadecanamide)

SMILES for HMDB0034146 (Octadecanamide)

INCHI for HMDB0034146 (Octadecanamide)

Structure for HMDB0034146 (Octadecanamide)

3D Structure for HMDB0034146 (Octadecanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra