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CHEBI:62616 - (S)-3-hydroxydecanoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:62616
ChEBI Name(S)-3-hydroxydecanoyl-CoA(4−)
Stars
ASCII Name(S)-3-hydroxydecanoyl-CoA(4-)
DefinitionAn (S)-3-hydroxyacyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3.
Last Modified21 March 2017
SubmitterEugeni Belda
DownloadsMolfile
FormulaC31H50N7O18P3S
Net Charge-4
Average Mass933.761
Monoisotopic Mass933.21678
SMILESCCCCCCC[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/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1
InChIKeyHIVSMYZAMUNFKZ-PNPVFPMQSA-J
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxydecanoyl-CoA(4−) (CHEBI:62616) is a (S)-3-hydroxyacyl-CoA(4−) (CHEBI:57318)
(S)-3-hydroxydecanoyl-CoA(4−) (CHEBI:62616) is a 3-hydroxydecanoyl-CoA(4−) (CHEBI:86041)
(S)-3-hydroxydecanoyl-CoA(4−) (CHEBI:62616) is conjugate base of (S)-3-hydroxydecanoyl-CoA (CHEBI:28325)
Incoming Relation(s)
(S)-3-hydroxydecanoyl-CoA (CHEBI:28325) is conjugate acid of (S)-3-hydroxydecanoyl-CoA(4−) (CHEBI:62616)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
(3S)-hydroxydecanoyl-CoAUniProt
Manual XrefsDatabases
CPD0-2244MetaCyc