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CHEBI:41513 - CITRYL-THIOETHER-COENZYME *A

Default Structure
ChEBI IDCHEBI:41513
ChEBI NameCITRYL-THIOETHER-COENZYME *A
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC27H44N7O21P3S
Net Charge0
Average Mass927.666
Monoisotopic Mass927.15238
SMILES[H]OC(=O)C([H])([H])[C@@](O[H])(C(=O)O[H])C([H])([H])C([H])([H])SC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[P@](=O)(O[H])O[P@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]
InChIInChI=1S/C27H44N7O21P3S/c1-26(2,20(39)23(40)30-5-3-15(35)29-6-8-59-7-4-27(43,25(41)42)9-16(36)37)11-52-58(49,50)55-57(47,48)51-10-14-19(54-56(44,45)46)18(38)24(53-14)34-13-33-17-21(28)31-12-32-22(17)34/h12-14,18-20,24,38-39,43H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,36,37)(H,41,42)(H,47,48)(H,49,50)(H2,28,31,32)(H2,44,45,46)/t14-,18-,19-,20+,24-,27-/m1/s1
InChIKeyVPFUWJMPUQBRCJ-QVYRMQCDSA-N
ChEBI Ontology
Outgoing Relation(s)
CITRYL-THIOETHER-COENZYME *A (CHEBI:41513) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(2S)-2-{(12R,16S,18R)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-12,16,18-trihydroxy-13,13-dimethyl-16,18-dioxido-7,11-dioxo-15,17,19-trioxa-3-thia-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)PDBeChem
CITRYL-THIOETHER-COENZYME *APDBeChem
Manual XrefsDatabases
CICPDBeChem