Mrv0541 07181410552D          

 15 14  0  0  0  0            999 V2000
   17.9865  -10.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2698   -8.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2698   -9.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553   -8.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553  -10.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8406   -8.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8406   -9.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9826   -8.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9798   -7.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6955   -8.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262   -8.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4118   -8.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262  -10.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4118   -9.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7066   -9.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <ID>
CHEBI:39567

> <NAME>
12-hydroxylauric acid

> <DEFINITION>
A medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39557; CHEBI:10616

> <SYNONYM>
omega-OH lauric acid; omega-OH dodecanoic acid; omega-hydroxydodecanoic acid; omega-Hydroxydodecanoic acid; omega-Hydroxydodecanoic acid; omega-hydroxy lauric acid; 2-hydroxy-dodecanoic acid; 12-HYDROXYDODECANOIC ACID; 12-Hydroxydodecanoic acid; 12-hydroxy lauric acid

> <IUPAC_NAME>
12-hydroxydodecanoic acid

> <FORMULA>
C12H24O3; C12H24O3

> <MASS>
216.31720

> <MONOISOTOPIC_MASS>
216.17254

> <CHARGE>
0

> <SMILES>
OCCCCCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)

> <INCHIKEY>
ZDHCZVWCTKTBRY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1238370

> <CAS_REGISTRY_NUMBER>
505-95-3

> <REAXYS_REGISTRY_NUMBER>
1238370

> <CHEMIDPLUS>
505-95-3

> <DRUGBANK_ACCESSION>
DB03704

> <KEGG_COMPOUND_ACCESSION>
C08317

> <KNAPSACK_ACCESSION>
C00001219

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01050039

> <NIST_CHEMISTRY_WEBBOOK>
505-95-3

> <PDBECHEM_ACCESSION>
12H

> <PUBMED_CITATION>
113393; 16719385; 2155662; 7872779

$$$$