MiMeDB: Showing metabocard for Nonadecanoic acid (MMDBc0000542)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:08 UTC

Update Date

2024-10-17 04:21:47 UTC

Metabolite ID

MMDBc0000542

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>
MMDBc0000542

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₉H₃₈O₂

Average Mass

298.5038

Monoisotopic Mass

298.28718046

IUPAC Name

nonadecanoic acid

Traditional Name

nonadecanoic acid

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-2901000000-8299d54806ed60f141b2	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2901000000-8299d54806ed60f141b2	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9450000000-5ddf2f951c9f519c8180	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05i9-9560000000-957f37701ff9a82672f7	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-0090000000-6654f9a48cabdcfa7bd2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uej-3590000000-ea8bf266e2e56c80950c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-8930000000-74d1a96c59c53c06fed7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-d8acfab7a04e4b7e9a3a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-1090000000-1e0b05eaf614093c806f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-5c078c32de5bf8b61786	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-2090000000-a0fd705e0619a1f47aa7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053s-9370000000-c02fe769e6023d65c1c2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-5fed4c847cf0c01c8bf7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-34ccf1c2200e0131ae8c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0090000000-4f9ff0b7c6bf7cd5b0f7	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9130000000-0e59694e188057fbe82e	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0596-9100000000-66d168f75966d615344a	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Placenta

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine nonadecanoylcarnitine

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0009218	Nonadecanoic acid	Nonadecanoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0009219	Nonadecanoyl Coenzyme A	Nonadecanoic acid	acyl-CoA thioesterase 1	VMH	30371894
MMDBr0009976	Nonadecanoic acid	Nonadecanoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0010208	Cholest-5-En-3Beta-Yl Nonadecanoate	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894
MMDBr0010246	Cholest-5-En-3Beta-Yl Nonadecanoate	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human ; Human feces; Human saliva; Human mucosa	Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Plant	Flower	Sambucus nigra	FooDB	31437929
Plant	Pollen or spore	Taraxacum officinale	FooDB	31437929
Plant	Bulb	Allium cepa	FooDB	31437929
Plant	Plant	Arachis hypogaea	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified	Infant (0-1 year old)	Both	Normal	HMDB	22411374
Human Feces	Detected but not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	HMDB	23210743
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Colorectal cancer	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Colorectal cancer	HMDB	27015276
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	HMDB	27275383
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified	Infant (0-1 year old)	Both	Normal	HMDB	22411374
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0000772

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

References

Synthesis Reference

Not Available

General References

GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54. [PubMed:14168161 ]
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 ]

Showing metabocard for Nonadecanoic acid (MMDBc0000542)

MOL for #<Metabolite:0x00007fab51575f90>

3D MOL for #<Metabolite:0x00007fab51575f90>

3D SDF for #<Metabolite:0x00007fab51575f90>

3D-SDF for #<Metabolite:0x00007fab51575f90>

PDB for #<Metabolite:0x00007fab51575f90>

3D PDB for #<Metabolite:0x00007fab51575f90>

SMILES for #<Metabolite:0x00007fab51575f90>

INCHI for #<Metabolite:0x00007fab51575f90>

Structure for #<Metabolite:0x00007fab51575f90>

3D Structure for #<Metabolite:0x00007fab51575f90>