Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38342
Common Name:	L-Gulonolactone
Systematic Name:	(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
RefMet Name:	L-Gulonolactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	178.0477 (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:	C6H10O6
InChIKey:	SXZYCXMUPBBULW-SKNVOMKLSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Gamma butyrolactones [C0001245]
ClassyFire direct parent:	Gamma butyrolactones [C0001245]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439373
CHEBI ID:	17587
HMDB ID:	HMDB0003466
KEGG ID:	C01040
Chemspider ID:	388493
BMRB ID:	bmse000235
MetaCyc ID:	L-GULONO-1-4-LACTONE
NP-MRD ID(NMR):	NP0001168
EPA CompTox DB:	DTXCID70964029
Plant Metabolite Hub(Pmhub):	MS000010052

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