Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69322
Common Name:	1,2-Dihydroxymint lactone
Systematic Name:	(6R,7S,7aR)-6,7-dihydroxy-3,6-dimethyl-4,5,7,7a-tetrahydrobenzofuran-2-one
RefMet Name:	1,2-Dihydroxymint lactone
Synonyms:	C09853; AC1L9CW2 [PubChem Synonyms]
Exact Mass:	198.0892 (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:	C10H14O4
InChIKey:	DIOYTQUSBRSEBD-DXEWVWIPSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzofurans [C0000301]
ClassyFire subclass:	Benzofurans [C0000301]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CC1=C2CC[C@](C)([C@H](C2OC1=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:	118701384
CHEBI ID:	507
KEGG ID:	C09853
EPA CompTox DB:	DTXCID50964320
Plant Metabolite Hub(Pmhub):	MS000021078

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