CHEBI:58668 - (3S)-citramalyl-CoA(5−)

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ChEBI Name (3S)-citramalyl-CoA(5−)
ChEBI ID CHEBI:58668
ChEBI ASCII Name (3S)-citramalyl-CoA(5-)
Definition Pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H37N7O20P3S
Net Charge -5
Average Mass 892.59300
Monoisotopic Mass 892.10544
InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1
InChIKey XYGOWHUIVNMEIA-XBVYHAPZSA-I
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (3S)-citramalyl-CoA(5−) (CHEBI:58668) has role human metabolite (CHEBI:77746)
(3S)-citramalyl-CoA(5−) (CHEBI:58668) is a citramalyl-CoA(5−) (CHEBI:57320)
(3S)-citramalyl-CoA(5−) (CHEBI:58668) is conjugate base of (3S)-citramalyl-CoA (CHEBI:36882)
Incoming (3S)-citramalyl-CoA (CHEBI:36882) is conjugate acid of (3S)-citramalyl-CoA(5−) (CHEBI:58668)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym Source
(3S)-citramalyl-CoA UniProt
Manual Xref Database
CPD-627 MetaCyc
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Last Modified
10 March 2014