CHEBI:229721 - S-nitroso-coenzyme A

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ChEBI Name S-nitroso-coenzyme A
ChEBI ID CHEBI:229721
ChEBI ASCII Name S-nitroso-coenzyme A
Definition A nitrosothio compound that is coenzyme A in which the thiol group is replaced by a nitrososulfanediyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C21H35N8O17P3S
Net Charge 0
Average Mass 796.530
Monoisotopic Mass 796.10537
InChI InChI=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
InChIKey CNWRHTNOZSOAKE-IBOSZNHHSA-N
SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O
ChEBI Ontology
Outgoing 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 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 Sources
S-nitroso-CoA ChEBI
S-nitrosocoenzyme A ChEBI
Registry Number Type Source
82494-50-6 CAS Registry Number ChEBI
Citations Waiting for Citations Types Sources
1472969 PubMed citation Europe PMC
16861050 PubMed citation Europe PMC
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38159293 PubMed citation Europe PMC
8243559 PubMed citation Europe PMC
Last Modified
06 March 2024