NP-MRD: Showing NP-Card for Nonadecanoic acid (NP0000392)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:41:49 UTC

NP-MRD ID

NP0000392

Natural Product DOI

https://doi.org/10.57994/2896

Secondary Accession Numbers

None

Natural Product 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>
NP0000392

> <DATABASE_NAME>
NP-MRD

> <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 NMR Assignments

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 Mass

298.5038 Da

Monoisotopic Mass

298.28718 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Allamanda cathartica	LOTUS Database	35616633
Allium cepa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Amphimedon compressa	LOTUS Database	35616633
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Annona squamosa	LOTUS Database	35616633
Anser anser	FooDB	FooDB
Antirrhinum majus	LOTUS Database	35616633
Aplysina lacunosa	LOTUS Database	35616633
Arachis hypogaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Callyspongia fallax	LOTUS Database	35616633
Capra aegagrus hircus	FooDB	FooDB
Cecropia pachystachya	LOTUS Database	35616633
Cervicornia cuspidifera	LOTUS Database	35616633
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Lumbricus terrestris	LOTUS Database	35616633
Malva sylvestris	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Notopterygium franchetii	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Petiveria alliacea	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phyllanthus emblica	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Populus tremuloides	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Spathiphyllum cannifolium	LOTUS Database	35616633
Strobilanthes crispus	Plant	KNApSAcK
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Trifolium pratense	LOTUS Database	35616633
Tripneustes ventricosus	LOTUS Database	35616633
Triticum aestivum	KNApSAcK Database	22123792
Xanthium strumarium	LOTUS Database	35616633
Xestospongia muta	LOTUS Database	35616633

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 )

Physical Properties

State

Solid

Experimental 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

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