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CHEBI:76333 - (S)-3-hydroxyoctanedioyl-CoA(5−)

ChEBI IDCHEBI:76333
ChEBI Name(S)-3-hydroxyoctanedioyl-CoA(5−)
Stars
ASCII Name(S)-3-hydroxyoctanedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified1 July 2014
Submitterlaimo
DownloadsMolfile
FormulaC29H43N7O20P3S
Net Charge-5
Average Mass934.681
Monoisotopic Mass934.15239
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCC(=O)[O-]
InChIInChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t16-,17+,22+,23+,24-,28+/m0/s1
InChIKeyCYUBPHQYPCCGFQ-HZHINSRMSA-I
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxyoctanedioyl-CoA(5−) (CHEBI:76333) is a acyl-CoA oxoanion (CHEBI:58946)
(S)-3-hydroxyoctanedioyl-CoA(5−) (CHEBI:76333) is conjugate base of (S)-3-hydroxyoctanedioyl-CoA (CHEBI:76425)
Incoming Relation(s)
(S)-3-hydroxyoctanedioyl-CoA (CHEBI:76425) is conjugate acid of (S)-3-hydroxyoctanedioyl-CoA(5−) (CHEBI:76333)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-7-carboxylato-3-hydroxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(S)-3-OH-octanedioyl-CoA(5−)SUBMITTER
(S)-3-hydroxyoctanedioyl-coenzyme A(5−)ChEBI
UniProt Name  Source
(3S)-hydroxyoctanedioyl-CoAUniProt