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CHEBI:229721 - S-nitroso-coenzyme A

ChEBI IDCHEBI:229721
ChEBI NameS-nitroso-coenzyme A
Stars
ASCII NameS-nitroso-coenzyme A
DefinitionA nitrosothio compound that is coenzyme A in which the thiol group is replaced by a nitrososulfanediyl group.
Last Modified6 March 2024
SubmitterAdnan
DownloadsMolfile
FormulaC21H35N8O17P3S
Net Charge0
Average Mass796.539
Monoisotopic Mass796.10537
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)NCCSN=O
InChIInChI=1S/C21H35N8O17P3S/c1-21(2,16(32)19(33)24-4-3-12(30)23-5-6-50-28-34)8-43-49(40,41)46-48(38,39)42-7-11-15(45-47(35,36)37)14(31)20(44-11)29-10-27-13-17(22)25-9-26-18(13)29/h9-11,14-16,20,31-32H,3-8H2,1-2H3,(H,23,30)(H,24,33)(H,38,39)(H,40,41)(H2,22,25,26)(H2,35,36,37)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyCNWRHTNOZSOAKE-IBOSZNHHSA-N
ChEBI Ontology
Outgoing Relation(s)
S-nitroso-coenzyme A (CHEBI:229721) has functional parent coenzyme A (CHEBI:15346)
S-nitroso-coenzyme A (CHEBI:229721) is a nitrosothio compound (CHEBI:145545)
S-nitroso-coenzyme A (CHEBI:229721) is conjugate acid of S-nitroso-coenzyme A(4−) (CHEBI:145546)
Incoming Relation(s)
S-nitroso-coenzyme A(4−) (CHEBI:145546) is conjugate base of S-nitroso-coenzyme A (CHEBI:229721)
IUPAC Name 
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nitrososulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate
Synonyms  Source
S-nitroso-CoAChEBI
S-nitrosocoenzyme AChEBI
Registry NumbersSources
CAS:82494-50-6ChEBI
Citations