Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50472
Common Name:	6-hydroxymellein
Systematic Name:	(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one
RefMet Name:	6-Hydroxymellein
Synonyms:	(-)-6-hydroxymellein; (3R)-3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin; (R)-(-)-6-hydroxymellein; (R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one; (R)-6-hydroxymellein; 3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin; 6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin; 6-hydroxymellein [PubChem Synonyms]
Exact Mass:	194.0579 (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:	C10H10O4
InChIKey:	DHLPMLVSBRRUGA-RXMQYKEDSA-N
ClassyFire superclass:	Benzenoids [C0002448]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H]1Cc2cc(cc(c2C(=O)O1)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	172675
CHEBI ID:	16368
MetaCyc ID:	6-HYDROXYMELLEIN
NP-MRD ID(NMR):	NP0004219

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