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12-methyloctadecanoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_84181

A long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyloctadecanoyl-CoA; major species at pH 7.3

Term info

Label

12-methyloctadecanoyl-CoA(4-)

database cross reference
Subsets

3_STAR

charge

-4

formula

C40H68N7O17P3S

has obo namespace

chebi_ontology

has related synonym

12-methyloctadecanoyl-CoA, 12-methyloctadecanoyl-coenzyme A(4-)

id

CHEBI:84181

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)/p-4/t28?,29-,33-,34-,35+,39-/m1/s1

inchikey

RWYZCQJNRLRWIV-FQUAXEBYSA-J

mass

1043.99300

monoisotopicmass

1043.36272

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