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CHEBI:44307 - S-4-NITROBUTYRYL-COA

Default Structure
ChEBI IDCHEBI:44307
ChEBI NameS-4-NITROBUTYRYL-COA
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC25H41N8O19P3S
Net Charge0
Average Mass882.629
Monoisotopic Mass882.14215
SMILES[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])[N+](=O)[O-])O[C@@]1([H])n1c([H])nc2c(N([H])[H])nc([H])nc21
InChIInChI=1S/C25H41N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyPXNIOQHGCSEKCC-CITAKDKDSA-N
ChEBI Ontology
Outgoing Relation(s)
S-4-NITROBUTYRYL-COA (CHEBI:44307) is a unclassifieds (CHEBI:27189)
Synonyms  Source
S-4-NITROBUTYRYL-COAPDBeChem
S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 4-nitrobutanethioate (non-preferred name)PDBeChem
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