Marvin  10011212302D          

 21 20  0  0  0  0            999 V2000
   17.2491  -37.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5347  -37.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8203  -37.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5347  -36.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1057  -37.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3912  -37.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6767  -37.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9623  -37.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477  -37.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334  -37.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189  -37.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899  -37.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044  -37.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045  -38.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898  -36.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043  -36.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8187  -36.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332  -36.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477  -36.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9621  -36.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766  -36.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  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
 13 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:68565

> <NAME>
tuberculostearic acid

> <DEFINITION>
A methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10.

> <STAR>
3

> <SYNONYM>
10-methylstearic acid; 10-methyloctadecanoic acid

> <FORMULA>
C19H38O2

> <MASS>
298.50380

> <MONOISOTOPIC_MASS>
298.28718

> <CHARGE>
0

> <SMILES>
CCCCCCCCC(C)CCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)

> <INCHIKEY>
BEOUGZFCUMNGOU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
542-47-2

> <CHEMIDPLUS>
542-47-2

> <KEGG_COMPOUND_ACCESSION>
C16794

> <WIKIPEDIA_ACCESSION>
Tuberculostearic acid

$$$$