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

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ChEBI Name (S)-3-hydroxypalmitoyl-CoA(4−)
ChEBI ID CHEBI:62613
ChEBI ASCII Name (S)-3-hydroxypalmitoyl-CoA(4-)
Definition An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
Supplier Information
Download Molfile XML SDF
Formula C37H62N7O18P3S
Net Charge -4
Average Mass 1017.91100
Monoisotopic Mass 1017.308
InChI InChI=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
InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-J
SMILES CCCCCCCCCCCCC[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]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing (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 a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
(S)-3-hydroxypalmitoyl-CoA(4−) (CHEBI:62613) is conjugate base of (S)-3-hydroxypalmitoyl-CoA (CHEBI:27402)
Incoming (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}
Synonyms Sources
(3S)-hydroxyhexadecanoyl-CoA UniProt
(SS)-3-hydroxyhexadecanoyl-CoA(4−) SUBMITTER
Database Link Database
CPD0-2232 MetaCyc
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Last Modified
28 October 2014