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CHEBI:58668 - (3S)-citramalyl-CoA(5−)

ChEBI IDCHEBI:58668
ChEBI Name(3S)-citramalyl-CoA(5−)
Stars
ASCII Name(3S)-citramalyl-CoA(5-)
DefinitionPentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Last Modified10 March 2014
DownloadsMolfile
FormulaC26H37N7O20P3S
Net Charge-5
Average Mass892.600
Monoisotopic Mass892.10544
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@](C)(O)C(=O)[O-]
InChIInChI=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
InChIKeyXYGOWHUIVNMEIA-XBVYHAPZSA-I
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(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 Relation(s)
(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}
UniProt Name  Source
(3S)-citramalyl-CoAUniProt
Manual XrefsDatabases
CPD-627MetaCyc