Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50632
Common Name:	Mycothiol
Systematic Name:	1-O-{2-[(N-acetyl-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-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside; 1-O-(2'-[N-acetyl-L-cysteinyl]amido-2'-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol; 1-O-(2-[N-acetyl-L-cysteinyl]amido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol; 1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol; 1-O-[2-[[(2R)-2-(acetylamino)-3-mercapto-1-oxopropyl]amino]-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol; 1D-1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol; AcCys-GlcN-Ins; MSH; mycothiol [PubChem Synonyms]
Exact Mass:	486.1519 (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:	C17H30N2O12S
InChIKey:	MQBCDKMPXVYCGO-FQBKTPCVSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	N-acyl-alpha-hexosamines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)N[C@@H](CS)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:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.