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CHEBI:57317 - (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5−)

Default Structure
ChEBI IDCHEBI:57317
ChEBI Name(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5−)
Stars
ASCII Name(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-)
DefinitionA acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions.
Last Modified7 July 2017
DownloadsMolfile
FormulaC25H35N7O20P3S
Net Charge-5
Average Mass878.573
Monoisotopic Mass878.08979
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)C(=O)[O-]
InChIInChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1
InChIKeyHJQWLHMLMCDAEL-ZTGLTYRUSA-I
ChEBI Ontology
Outgoing Relation(s)
(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:57317) is a 3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881)
(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:57317) is conjugate base of (3S)-3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:15454)
Incoming Relation(s)
(3S)-3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:15454) is conjugate acid of (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:57317)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(3S)-3-carboxy-3-hydroxypropanoyl-CoA pentaanionChEBI
(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A(5−)ChEBI
UniProt Name  Source
(S)-malyl-CoAUniProt