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CHEBI:62614 - (S)-3-hydroxytetradecanoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:62614
ChEBI Name(S)-3-hydroxytetradecanoyl-CoA(4−)
Stars
ASCII Name(S)-3-hydroxytetradecanoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3.
Last Modified4 July 2017
SubmitterEugeni Belda
DownloadsMolfile
FormulaC35H58N7O18P3S
Net Charge-4
Average Mass989.869
Monoisotopic Mass989.27938
SMILESCCCCCCCCCCC[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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1
InChIKeyOXBHKMHNDGRDCZ-STLSENOWSA-J
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxytetradecanoyl-CoA(4−) (CHEBI:62614) is a long-chain (3S)-hydroxy fatty acyl-CoA(4−) (CHEBI:136757)
(S)-3-hydroxytetradecanoyl-CoA(4−) (CHEBI:62614) is conjugate base of (S)-3-hydroxytetradecanoyl-CoA (CHEBI:27466)
Incoming Relation(s)
(S)-3-hydroxytetradecanoyl-CoA (CHEBI:27466) is conjugate acid of (S)-3-hydroxytetradecanoyl-CoA(4−) (CHEBI:62614)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
(3S)-hydroxytetradecanoyl-CoAUniProt
Manual XrefsDatabases
CPD0-2171MetaCyc