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CHEBI:77099 - (2S)-pristanoyl-CoA(4−)

ChEBI IDCHEBI:77099
ChEBI Name(2S)-pristanoyl-CoA(4−)
Stars
ASCII Name(2S)-pristanoyl-CoA(4-)
DefinitionA multi-methyl-branched fatty acyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3.
Last Modified24 November 2014
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC40H68N7O17P3S
Net Charge-4
Average Mass1044.005
Monoisotopic Mass1043.36272
SMILESCC(C)CCCC(C)CCCC(C)CCC[C@H](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/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1
InChIKeyXYJPSQPVCBNZHT-DHBXAFLLSA-J
ChEBI Ontology
Outgoing Relation(s)
(2S)-pristanoyl-CoA(4−) (CHEBI:77099) is a multi-methyl-branched fatty acyl-CoA(4−) (CHEBI:68458)
(2S)-pristanoyl-CoA(4−) (CHEBI:77099) is conjugate base of (2S)-pristanoyl-CoA (CHEBI:64039)
Incoming Relation(s)
(2S)-pristanoyl-CoA (CHEBI:64039) is conjugate acid of (2S)-pristanoyl-CoA(4−) (CHEBI:77099)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2S)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
UniProt Name  Source
(2S)-pristanoyl-CoAUniProt
Citations