Marvin  05211212492D          

 26 25  0  0  0  0            999 V2000
    5.6571   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8005   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8005   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0873   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0873   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  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
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
> <ID>
CHEBI:28866

> <NAME>
tetracosanoic acid

> <DEFINITION>
A C24 straight-chain saturated fatty acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:25467; CHEBI:6458; CHEBI:26892

> <SYNONYM>
tetraicosanoic acid; tetraeicosanoic acid; tetracosoic acid; Tetracosansaeure; Tetracosanoic acid; tetracosanic acid; n-tetracosanoic acid; Lignozerinsaeure; Lignoceric acid; Lignoceric acid; CH3-[CH2]22-COOH

> <IUPAC_NAME>
tetracosanoic acid

> <FORMULA>
C24H48O2

> <MASS>
368.63670

> <MONOISOTOPIC_MASS>
368.36543

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)

> <INCHIKEY>
QZZGJDVWLFXDLK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
557-59-5

> <GMELIN_REGISTRY_NUMBER>
107095

> <REAXYS_REGISTRY_NUMBER>
1728237

> <CHEMIDPLUS>
557-59-5

> <KEGG_COMPOUND_ACCESSION>
C08320

> <KNAPSACK_ACCESSION>
C00001223

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010024

> <METACYC_ACCESSION>
TETRACOSANOATE

> <NIST_CHEMISTRY_WEBBOOK>
557-59-5

> <WIKIPEDIA_ACCESSION>
Lignoceric_acid

> <PUBMED_CITATION>
21781003; 23019902; 23157011; 23394615; 23871298; 24491713; 3174658

$$$$