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CHEBI:57291 - 3-oxopristanoyl-CoA(4−)

ChEBI IDCHEBI:57291
ChEBI Name3-oxopristanoyl-CoA(4−)
Stars
ASCII Name3-oxopristanoyl-CoA(4-)
DefinitionA multi-methyl-branched fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA.
Last Modified20 July 2015
DownloadsMolfile
FormulaC40H66N7O18P3S
Net Charge-4
Average Mass1057.988
Monoisotopic Mass1057.34198
SMILESCC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=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/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1
InChIKeyNQFYRDGBRBDQQG-SVFBWJQPSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3-oxopristanoyl-CoA(4−) (CHEBI:57291) has role human metabolite (CHEBI:77746)
3-oxopristanoyl-CoA(4−) (CHEBI:57291) is a multi-methyl-branched fatty acyl-CoA(4−) (CHEBI:68458)
3-oxopristanoyl-CoA(4−) (CHEBI:57291) is conjugate base of 3-oxopristanoyl-CoA (CHEBI:15371)
Incoming Relation(s)
3-oxopristanoyl-CoA (CHEBI:15371) is conjugate acid of 3-oxopristanoyl-CoA(4−) (CHEBI:57291)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
UniProt Name  Source
3-oxopristanoyl-CoAUniProt