Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49890
Common Name:	Gulono-1,4-lactone
Systematic Name:	(3R,4S,5S)-5-[(1R)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
RefMet Name:	D-Gulonolactone
Synonyms:	(3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one [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-LECHCGJUSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Lactones
ClassyFire subclass:	Gamma butyrolactones
ClassyFire direct parent:	Gamma butyrolactones
Massbank MS spectra:	View MS 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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PubChem CID:	165105
CHEBI ID:	177057
KEGG ID:	C05410

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.