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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:06 UTC

HMDB ID

HMDB0000772

Secondary Accession Numbers

HMDB00772

Metabolite Identification

Common Name

Nonadecanoic acid

Description

Nonadecanoic acid, also known as n-nonadecanoic acid or nonadecylic acid or C19:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms, with nonadecanoic acid (its ester is called nonadecanoate) having 19 carbon atoms. Nonadecanoic acid is a very hydrophobic molecule, practically insoluble (in water). It is a solid with a melting point of 69.4¬∞C. It can be found in bacteria, plants, and animals (including animal milk) (Nature 176:882; PMID: 14168161 ). It is secreted by termites (Rhinotermes marginalis) as part of its defence mechanism (Comp. Biochem. Physiol. B 71:731).

Structure

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

HMDB0000772
     RDKit          3D
Nonadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
    6.6722    0.6023    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    0.3531    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -0.9687    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -1.2579   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.5095   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.9319   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    1.4027   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.6724   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.8436   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    0.0825   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.5840   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.1286   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.0429   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -0.6861   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.5118    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.2607    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9267   -1.1345    2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2630    0.2741    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583    0.9617    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    2.1778    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4984    0.4172    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.1057    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.3753    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713    1.2272    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.3187    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    1.1962    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -1.0335   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174   -1.7942    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.3994    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -2.3538   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.0355   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -0.6468   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    1.2388    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    1.5648   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.5042   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    1.1715   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    1.1174   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.3967   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.4996    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.9247   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.0203   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.2070    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    0.3141   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    1.6666   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3511   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.1809   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    1.1203   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.3380    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -1.7735   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -0.3432   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.5617    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -0.9304    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -2.3631    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586   -0.9635   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613   -1.7380    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -1.6162    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080    0.8132    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    0.2377    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    0.2300   -0.0599 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
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
M  END

  Mrv1652306051919382D          

 21 20  0  0  0  0            999 V2000
10000.186210001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.901310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.616210001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.333610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.047310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.763010001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.478710001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.192410001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.908110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.623910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.337610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.053410001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.767010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.471210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.756410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.041510001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.326510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.611410001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.896510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.181610001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.896510002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
 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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000772

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)

> <INCHI_KEY>
ISYWECDDZWTKFF-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.5038

> <EXACT_MASS>
298.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.778317657146275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadecanoic acid

> <ALOGPS_LOGP>
8.42

> <JCHEM_LOGP>
7.590288772666668

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.88659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000772
     RDKit          3D
Nonadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
    6.6722    0.6023    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    0.3531    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -0.9687    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -1.2579   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.5095   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.9319   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    1.4027   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.6724   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.8436   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    0.0825   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.5840   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.1286   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.0429   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -0.6861   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.5118    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.2607    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9267   -1.1345    2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2630    0.2741    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583    0.9617    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    2.1778    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4984    0.4172    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.1057    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.3753    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713    1.2272    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.3187    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    1.1962    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -1.0335   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174   -1.7942    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.3994    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -2.3538   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.0355   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -0.6468   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    1.2388    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    1.5648   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.5042   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    1.1715   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    1.1174   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.3967   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.4996    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.9247   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.0203   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.2070    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    0.3141   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    1.6666   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3511   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.1809   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    1.1203   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.3380    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -1.7735   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -0.3432   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.5617    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -0.9304    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -2.3631    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586   -0.9635   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613   -1.7380    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -1.6162    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080    0.8132    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    0.2377    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    0.2300   -0.0599 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
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
M  END

HEADER    PROTEIN                                 05-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-19         0                                  
HETATM    1  C   UNK     0    8667.0148670.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.3498669.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.6848670.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.0238669.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8672.3558670.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8673.6918669.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8675.0278670.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8676.3598669.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8677.6958670.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8679.0318669.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8680.3648670.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8681.7008669.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8683.0328670.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.6808669.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.3458670.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.0118669.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8661.6768670.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8660.3418669.244   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8659.0078670.012   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8657.6728669.244   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8659.0078671.554   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
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                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0000772
HETATM    1  C1  UNL     1       6.672   0.602   2.054  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.349   0.353   0.711  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.006  -0.969   0.144  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.592  -1.258  -0.074  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.748  -0.510  -1.003  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.496   0.932  -0.833  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.549   1.403  -1.927  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.253   0.672  -1.864  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.561   0.844  -0.556  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.256   0.083  -0.545  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.642   0.584  -1.619  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.981  -0.129  -1.642  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.725   0.043  -0.341  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.058  -0.686  -0.409  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.809  -0.512   0.906  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.123  -1.261   0.766  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.927  -1.134   2.035  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.263   0.274   2.396  1.00  0.00           C  
HETATM   19  C19 UNL     1      -8.058   0.962   1.376  1.00  0.00           C  
HETATM   20  O1  UNL     1      -8.375   2.178   1.593  1.00  0.00           O  
HETATM   21  O2  UNL     1      -8.498   0.417   0.200  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.686   1.106   1.899  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.477  -0.375   2.506  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.371   1.227   2.642  1.00  0.00           H  
HETATM   25  H4  UNL     1       8.487   0.319   0.900  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.223   1.196   0.076  1.00  0.00           H  
HETATM   27  H6  UNL     1       7.540  -1.033  -0.851  1.00  0.00           H  
HETATM   28  H7  UNL     1       7.517  -1.794   0.735  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.050  -1.399   0.938  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.549  -2.354  -0.444  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.747  -1.035  -1.054  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.162  -0.647  -2.046  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.045   1.239   0.135  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.417   1.565  -1.018  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.435   2.504  -1.865  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.104   1.172  -2.886  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.628   1.117  -2.710  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.284  -0.397  -2.129  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.228   0.500   0.276  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.411   1.925  -0.368  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.436  -1.020  -0.668  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.164   0.207   0.477  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.167   0.314  -2.607  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.736   1.667  -1.572  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.584   0.351  -2.441  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.852  -1.181  -1.908  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.917   1.120  -0.180  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.187  -0.338   0.527  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.924  -1.774  -0.540  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.684  -0.343  -1.257  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.973   0.562   1.116  1.00  0.00           H  
HETATM   52  H31 UNL     1      -4.227  -0.930   1.750  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.904  -2.363   0.659  1.00  0.00           H  
HETATM   54  H33 UNL     1      -6.659  -0.964  -0.137  1.00  0.00           H  
HETATM   55  H34 UNL     1      -7.861  -1.738   1.937  1.00  0.00           H  
HETATM   56  H35 UNL     1      -6.343  -1.616   2.839  1.00  0.00           H  
HETATM   57  H36 UNL     1      -6.308   0.813   2.635  1.00  0.00           H  
HETATM   58  H37 UNL     1      -7.883   0.238   3.325  1.00  0.00           H  
HETATM   59  H38 UNL     1      -9.448   0.230  -0.060  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   20   21
CONECT   21   59
END

HMDB0000772
     RDKit          3D
Nonadecanoic acid
 59 58  0  0  0  0  0  0  0  0999 V2000
    6.6722    0.6023    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    0.3531    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -0.9687    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -1.2579   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.5095   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.9319   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    1.4027   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.6724   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.8436   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    0.0825   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.5840   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.1286   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.0429   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -0.6861   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.5118    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.2607    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9267   -1.1345    2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2630    0.2741    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583    0.9617    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    2.1778    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4984    0.4172    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.1057    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.3753    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713    1.2272    2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.3187    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    1.1962    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -1.0335   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174   -1.7942    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.3994    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -2.3538   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.0355   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -0.6468   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    1.2388    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    1.5648   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.5042   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    1.1715   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    1.1174   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.3967   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.4996    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.9247   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.0203   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.2070    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    0.3141   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    1.6666   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3511   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.1809   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    1.1203   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.3380    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -1.7735   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -0.3432   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.5617    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -0.9304    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -2.3631    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586   -0.9635   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613   -1.7380    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -1.6162    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080    0.8132    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    0.2377    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    0.2300   -0.0599 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
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19:00	ChEBI
C19:0	ChEBI
N-Nonadecanoic acid	ChEBI
Nonadecylic acid	ChEBI
N-Nonadecanoate	Generator
Nonadecylate	Generator
Nonadecanoate	Generator
N-Nonadecylate	HMDB
N-Nonadecylic acid	HMDB
FA(19:0)	HMDB
Nonadecanoic acid	MeSH

Chemical Formula

C₁₉H₃₈O₂

Average Molecular Weight

298.5038

Monoisotopic Molecular Weight

298.28718046

IUPAC Name

nonadecanoic acid

Traditional Name

nonadecanoic acid

CAS Registry Number

646-30-0

SMILES

CCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)

InChI Key

ISYWECDDZWTKFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:39246 )
straight-chain saturated fatty acid (CHEBI:39246 )
Straight chain fatty acids (C16535 )
Straight chain fatty acids (LMFA01010019 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0000772)

Organ

Placenta (HMDB: HMDB0000772)

Excreta

Biofluid or Excreta

Feces (PMID: 22411374)
Urine (HMDB: HMDB0000772)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0000772)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000772)

Source

Endogenous

Endogenous (HMDB: HMDB0000772)

Plant

Plant (HMDB: HMDB0000772)

Animal

Animal (HMDB: HMDB0000772)

Microbe

Microbe (HMDB: HMDB0000772)
Staphylococcus (HMDB: HMDB0000772)

Exogenous

Food

Food (HMDB: HMDB0000772)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Nut

Peanut (FooDB: FOOD00016)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

Exogenous (HMDB: HMDB0000772)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000772)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000772)

Lipid metabolism pathway (HMDB: HMDB0000772)

Cellular process

Cell signaling (HMDB: HMDB0000772)

Biochemical process

Lipid transport (HMDB: HMDB0000772)

Role

Biological role

Energy source (HMDB: HMDB0000772)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000772)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	69.4 °C	Not Available
Boiling Point	300.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0019 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.339 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.8e-05 g/L	ALOGPS
logP	8.42	ALOGPS
logP	7.59	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	90.89 m³·mol⁻¹	ChemAxon
Polarizability	40.78 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]+	179.986	31661259
DarkChem	[M-H]-	181.043	31661259
AllCCS	[M+H]+	187.44	32859911
AllCCS	[M-H]-	182.638	32859911
DeepCCS	[M+H]+	178.322	30932474
DeepCCS	[M-H]-	174.302	30932474
DeepCCS	[M-2H]-	211.82	30932474
DeepCCS	[M+Na]+	187.606	30932474
AllCCS	[M+H]+	187.4	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonadecanoic acid	CCCCCCCCCCCCCCCCCCC(O)=O	3250.9	Standard polar	33892256
Nonadecanoic acid	CCCCCCCCCCCCCCCCCCC(O)=O	2216.5	Standard non polar	33892256
Nonadecanoic acid	CCCCCCCCCCCCCCCCCCC(O)=O	2273.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nonadecanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2340.7	Semi standard non polar	33892256
Nonadecanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2597.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nonadecanoic acid GC-MS (1 TMS)	splash10-0159-2901000000-8299d54806ed60f141b2	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonadecanoic acid GC-MS (Non-derivatized)	splash10-0159-2901000000-8299d54806ed60f141b2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9450000000-5ddf2f951c9f519c8180	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05i9-9560000000-957f37701ff9a82672f7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0596-9100000000-66d168f75966d615344a	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 10V, Positive-QTOF	splash10-000t-0090000000-6654f9a48cabdcfa7bd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 20V, Positive-QTOF	splash10-0uej-3590000000-ea8bf266e2e56c80950c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 40V, Positive-QTOF	splash10-052o-8930000000-74d1a96c59c53c06fed7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-d8acfab7a04e4b7e9a3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 20V, Negative-QTOF	splash10-0f6t-1090000000-1e0b05eaf614093c806f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9230000000-5c078c32de5bf8b61786	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 10V, Positive-QTOF	splash10-000t-2090000000-a0fd705e0619a1f47aa7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 20V, Positive-QTOF	splash10-053s-9370000000-c02fe769e6023d65c1c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-5fed4c847cf0c01c8bf7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-34ccf1c2200e0131ae8c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 20V, Negative-QTOF	splash10-002b-0090000000-4f9ff0b7c6bf7cd5b0f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecanoic acid 40V, Negative-QTOF	splash10-0006-9130000000-0e59694e188057fbe82e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	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	25037050	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
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

Nonadecylic_acid

METLIN ID

5738

PubChem Compound

12591

PDB ID

Not Available

ChEBI ID

39246

Food Biomarker Ontology

Not Available

VMH ID

M02613

MarkerDB ID

Not Available

Good Scents ID

rw1269641

References

Synthesis Reference

Lee, Donald G.; Lamb, Shannon E.; Chang, Victor S. Carboxylic acids from the oxidation of terminal alkenes by permanganate: nonadecanoic acid. Organic Syntheses (1981), 60 11-14.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ktsoyan ZA, Beloborodova NV, Sedrakyan AM, Osipov GA, Khachatryan ZA, Kelly D, Manukyan GP, Arakelova KA, Hovhannisyan AI, Olenin AY, Arakelyan AA, Ghazaryan KA, Aminov RI: Profiles of Microbial Fatty Acids in the Human Metabolome are Disease-Specific. Front Microbiol. 2011 Jan 20;1:148. doi: 10.3389/fmicb.2010.00148. eCollection 2010. [PubMed:21687748 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54. [PubMed:14168161 ]

Showing metabocard for Nonadecanoic acid (HMDB0000772)

MOL for HMDB0000772 (Nonadecanoic acid)

3D MOL for HMDB0000772 (Nonadecanoic acid)

3D SDF for HMDB0000772 (Nonadecanoic acid)

3D-SDF for HMDB0000772 (Nonadecanoic acid)

PDB for HMDB0000772 (Nonadecanoic acid)

3D PDB for HMDB0000772 (Nonadecanoic acid)

SMILES for HMDB0000772 (Nonadecanoic acid)

INCHI for HMDB0000772 (Nonadecanoic acid)

Structure for HMDB0000772 (Nonadecanoic acid)

3D Structure for HMDB0000772 (Nonadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra