Mrv0541 01131510492D          

 21 20  0  0  0  0            999 V2000
   10.2422   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6713   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6713   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1004   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1004   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8148   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8148   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294   -4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8148   -3.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2438   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9583   -4.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2436   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  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
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <ID>
CHEBI:84262

> <NAME>
isopropyl palmitate

> <DEFINITION>
A fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with  propan-2-ol. Metabolite observed in cancer metabolism.

> <STAR>
3

> <SYNONYM>
palmitic acid isopropyl ester; isopropyl n-hexadecanoate; isopropyl hexadecanoate; 1-methylethyl hexadecanoate

> <IUPAC_NAME>
propan-2-yl hexadecanoate

> <FORMULA>
C19H38O2

> <MASS>
298.50380

> <MONOISOTOPIC_MASS>
298.28718

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(C)C

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

> <INCHIKEY>
XUGNVMKQXJXZCD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
142-91-6

> <REAXYS_REGISTRY_NUMBER>
1786567

> <CHEMIDPLUS>
142-91-6

> <KEGG_DRUG_ACCESSION>
D04632

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010675

> <WIKIPEDIA_ACCESSION>
Isopropyl_palmitate

> <PUBMED_CITATION>
25272650; 25518943

$$$$