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CHEBI:62613 - (S)-3-hydroxypalmitoyl-CoA(4−)

ChEBI IDCHEBI:62613
ChEBI Name(S)-3-hydroxypalmitoyl-CoA(4−)
Stars
ASCII Name(S)-3-hydroxypalmitoyl-CoA(4-)
DefinitionAn acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3.
Last Modified4 July 2017
SubmitterEugeni Belda
DownloadsMolfile
FormulaC37H62N7O18P3S
Net Charge-4
Average Mass1017.923
Monoisotopic Mass1017.31068
SMILESCCCCCCCCCCCCC[C@H](O)CC(=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/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26+,30+,31+,32-,36+/m0/s1
InChIKeyDEHLMTDDPWDRDR-BCIKBWLNSA-J
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxypalmitoyl-CoA(4−) (CHEBI:62613) is a long-chain (3S)-hydroxy fatty acyl-CoA(4−) (CHEBI:136757)
(S)-3-hydroxypalmitoyl-CoA(4−) (CHEBI:62613) is conjugate base of (S)-3-hydroxypalmitoyl-CoA (CHEBI:27402)
Incoming Relation(s)
(S)-3-hydroxypalmitoyl-CoA (CHEBI:27402) is conjugate acid of (S)-3-hydroxypalmitoyl-CoA(4−) (CHEBI:62613)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
(SS)-3-hydroxyhexadecanoyl-CoA(4−)SUBMITTER
UniProt Name  Source
(3S)-hydroxyhexadecanoyl-CoAUniProt
Manual XrefsDatabases
CPD0-2232MetaCyc