Marvin  05211214002D          

 21 20  0  0  0  0            999 V2000
    4.3409  -32.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409  -31.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554  -30.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554  -32.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -32.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -31.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842  -30.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842  -32.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987  -32.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987  -31.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131  -30.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131  -32.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6276  -32.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6276  -31.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421  -30.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421  -32.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565  -32.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565  -31.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709  -30.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4855  -31.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709  -30.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <ID>
CHEBI:39246

> <NAME>
nonadecanoic acid

> <DEFINITION>
A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth.

> <STAR>
3

> <SYNONYM>
Nonadecylic acid; nonadecylic acid; n-Nonadecanoic acid; n-nonadecanoic acid; C19:0; 19:00

> <IUPAC_NAME>
nonadecanoic acid

> <FORMULA>
C19H38O2

> <MASS>
298.50380

> <MONOISOTOPIC_MASS>
298.28718

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI>
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)

> <INCHIKEY>
ISYWECDDZWTKFF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
646-30-0

> <REAXYS_REGISTRY_NUMBER>
1786261

> <CHEMIDPLUS>
646-30-0

> <KEGG_COMPOUND_ACCESSION>
C16535

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010019

> <NIST_CHEMISTRY_WEBBOOK>
646-30-0

> <WIKIPEDIA_ACCESSION>
Nonadecylic_acid

> <PUBMED_CITATION>
18827358; 19086541

$$$$