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CHEBI:76348 - (S)-3-hydroxydecanedioyl-CoA(5−)

ChEBI IDCHEBI:76348
ChEBI Name(S)-3-hydroxydecanedioyl-CoA(5−)
Stars
ASCII Name(S)-3-hydroxydecanedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified1 July 2014
Submitterlaimo
DownloadsMolfile
FormulaC31H47N7O20P3S
Net Charge-5
Average Mass962.735
Monoisotopic Mass962.18369
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)CCCCCCC(=O)[O-]
InChIInChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-5/t18-,19+,24+,25+,26-,30+/m0/s1
InChIKeyHYEKPXJYCGYZEG-BBJTXHABSA-I
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxydecanedioyl-CoA(5−) (CHEBI:76348) is a acyl-CoA oxoanion (CHEBI:58946)
(S)-3-hydroxydecanedioyl-CoA(5−) (CHEBI:76348) is conjugate base of (S)-3-hydroxydecanedioyl-CoA (CHEBI:76444)
Incoming Relation(s)
(S)-3-hydroxydecanedioyl-CoA (CHEBI:76444) is conjugate acid of (S)-3-hydroxydecanedioyl-CoA(5−) (CHEBI:76348)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-9-carboxylato-3-hydroxynonanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(S)-3-OH-decanedioyl-CoA(5−)SUBMITTER
(3S)-3-hydroxydecanedioyl-CoA(5−)SUBMITTER
UniProt Name  Source
(3S)-hydroxydecanedioyl-CoAUniProt