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CHEBI:39926 - 3-CARBOXYPROPYL-COENZYME A

Default Structure
ChEBI IDCHEBI:39926
ChEBI Name3-CARBOXYPROPYL-COENZYME A
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC25H42N7O18P3S
Net Charge0
Average Mass853.631
Monoisotopic Mass853.15199
SMILES[H]OC(=O)C([H])([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/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(33)27-7-9-54-8-3-4-16(34)35)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,33)(H,28,38)(H,34,35)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyPDZSKLWSGCQECH-CITAKDKDSA-N
ChEBI Ontology
Outgoing Relation(s)
3-CARBOXYPROPYL-COENZYME A (CHEBI:39926) is a unclassifieds (CHEBI:27189)
Synonyms  Source
3-CARBOXYPROPYL-COENZYME APDBeChem
(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)PDBeChem
Manual XrefsDatabases
3CPPDBeChem