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12-methyloctadecanoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_85073

A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid.

Term info

Label

12-methyloctadecanoyl-CoA

Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(12-methyloctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Subsets

3_STAR

IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(12-methyloctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} [ IUPAC ]

charge

0

formula

C40H72N7O17P3S

has obo namespace

chebi_ontology

has related synonym

12-methylstearoyl-CoA, 12-methyloctadecanoyl-coenzyme A, 12-methylstearoyl-coenzyme A

id

CHEBI:85073

inchi

InChI=1S/C40H72N7O17P3S/c1-5-6-7-14-17-28(2)18-15-12-10-8-9-11-13-16-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t28?,29-,33-,34-,35+,39-/m1/s1

inchikey

RWYZCQJNRLRWIV-FQUAXEBYSA-N

mass

1048.02300

monoisotopicmass

1047.39183

smiles

CCCCCCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12