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CHEBI:57321 - (3S)-citryl-CoA(6−)

ChEBI IDCHEBI:57321
ChEBI Name(3S)-citryl-CoA(6−)
Stars
ASCII Name(3S)-citryl-CoA(6-)
DefinitionHexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions.
Last Modified17 December 2019
DownloadsMolfile
FormulaC27H36N7O22P3S
Net Charge-6
Average Mass935.601
Monoisotopic Mass935.08799
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@@](O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27+/m1/s1
InChIKeyIHVFHZGGMJDGGZ-VPXVXCNZSA-H
ChEBI Ontology
Outgoing Relation(s)
(3S)-citryl-CoA(6−) (CHEBI:57321) is a acyl-CoA oxoanion (CHEBI:58946)
(3S)-citryl-CoA(6−) (CHEBI:57321) is conjugate base of (3S)-citryl-CoA (CHEBI:15459)
Incoming Relation(s)
(3S)-citryl-CoA (CHEBI:15459) is conjugate acid of (3S)-citryl-CoA(6−) (CHEBI:57321)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
(3S)-citryl-CoAUniProt
Manual XrefsDatabases
3S-CITRYL-COAMetaCyc