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CHEBI:84181 - 12-methyloctadecanoyl-CoA(4−)

ChEBI IDCHEBI:84181
ChEBI Name12-methyloctadecanoyl-CoA(4−)
Stars
ASCII Name12-methyloctadecanoyl-CoA(4-)
DefinitionA 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
Last Modified8 November 2021
Submitternhn
DownloadsMolfile
FormulaC40H68N7O17P3S
Net Charge-4
Average Mass1044.005
Monoisotopic Mass1043.36272
SMILESCCCCCCC(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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=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
InChIKeyRWYZCQJNRLRWIV-FQUAXEBYSA-J
ChEBI Ontology
Outgoing Relation(s)
12-methyloctadecanoyl-CoA(4−) (CHEBI:84181) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
12-methyloctadecanoyl-CoA(4−) (CHEBI:84181) is a methyl-branched fatty acyl-CoA(4−) (CHEBI:183508)
12-methyloctadecanoyl-CoA(4−) (CHEBI:84181) is a saturated fatty acyl-CoA(4−) (CHEBI:77332)
12-methyloctadecanoyl-CoA(4−) (CHEBI:84181) is conjugate base of 12-methyloctadecanoyl-CoA (CHEBI:85073)
Incoming Relation(s)
12-methyloctadecanoyl-CoA (CHEBI:85073) is conjugate acid of 12-methyloctadecanoyl-CoA(4−) (CHEBI:84181)
Synonym  Source
12-methyloctadecanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
12-methyloctadecanoyl-CoAUniProt
Citations