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CHEBI:64039 - (2S)-pristanoyl-CoA

ChEBI IDCHEBI:64039
ChEBI Name(2S)-pristanoyl-CoA
Stars
ASCII Name(2S)-pristanoyl-CoA
DefinitionPristanoyl-CoA in which C-2 of the pristanoyl group has S-configuration.
Last Modified4 February 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC40H72N7O17P3S
Net Charge0
Average Mass1048.037
Monoisotopic Mass1047.39182
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)/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1
InChIKeyXYJPSQPVCBNZHT-DHBXAFLLSA-N
Roles Classification
Chemical Roles:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(2S)-pristanoyl-CoA (CHEBI:64039) is a pristanoyl-CoA (CHEBI:51341)
(2S)-pristanoyl-CoA (CHEBI:64039) is conjugate acid of (2S)-pristanoyl-CoA(4−) (CHEBI:77099)
Incoming Relation(s)
(2S)-pristanoyl-CoA(4−) (CHEBI:77099) is conjugate base of (2S)-pristanoyl-CoA (CHEBI:64039)
IUPAC Name 
3'-phosphoadenosine 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] dihydrogen diphosphate}
Synonyms  Source
(2S)-pristanoyl-coenzyme AChEBI
(2S)-2,6,10,14-tetramethylpentadecanoyl-CoAChEBI
(2S)-2,6,10,14-tetramethylpentadecanoyl-coenzyme AChEBI