S-nitroso-coenzyme A(4-)
PubChem CID
145712522
Structure
Molecular Formula
Synonyms
- S-nitroso-coenzyme A(4-)
- CHEBI:145546
Molecular Weight
792.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2020-01-01
- Modify:2024-12-21
Description
S-nitroso-coenzyme A(4-) is tetraanion of S-nitrosothiol arising from deprotonation of phosphate and diphosphate groups; Major species at pH 7.3. It is functionally related to a coenzyme A(4-). It is a conjugate base of a S-nitroso-coenzyme A.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-nitrososulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
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)/p-4/t11-,14-,15-,16+,20-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CNWRHTNOZSOAKE-IBOSZNHHSA-J
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSN=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C21H31N8O17P3S-4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
792.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-6.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
23
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
792.07407372 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
792.07407372 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
413Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-4
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1310
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
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Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEBIS-nitroso-coenzyme A(4-)https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:145546
- Rhea - Annotated Reactions DatabaseLICENSERhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.https://www.rhea-db.org/help/license-disclaimer
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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