Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60731
Common Name:	S-nitrosomycothiol
Systematic Name:	1-O-{2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol
Synonyms:	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside; MSNO [PubChem Synonyms]
Exact Mass:	515.1421 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C17H29N3O13S
InChIKey:	SRWNXRWNXKQRNS-FQBKTPCVSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	N-acyl-alpha-hexosamines [C0002276]
SMILES:	CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46224555
CHEBI ID:	59637

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	435.80 Å3 molecule-1
Toplogical Polar Sufrace Area:	270.00 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	14
logP:	-1.96
Molar Refractivity:	117.58
Fraction sp3 Carbons:	0.88
sp3 Carbons:	15

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y