Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38798
Common Name:	Mevalonolactone
Systematic Name:	(4S)-4-hydroxy-4-methyloxan-2-one
RefMet Name:	Mevalonolactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.0630 (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:	C6H10O3
InChIKey:	JYVXNLLUYHCIIH-LURJTMIESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Delta valerolactones [C0001244]
ClassyFire direct parent:	Delta valerolactones [C0001244]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@]1(CCOC(=O)C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5325923
CHEBI ID:	194428
HMDB ID:	HMDB0006024
Chemspider ID:	4483406
NP-MRD ID(NMR):	NP0000255
Plant Metabolite Hub(Pmhub):	MS000000417

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