Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69345
Common Name:	Flossonol
Systematic Name:	(2R,4S)-4-hydroxy-6-methoxy-2,7-dimethyl-tetralin-1-one
RefMet Name:	Flossonol
Synonyms:	AC1L9CZH; C09928 [PubChem Synonyms]
Exact Mass:	220.1099 (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:	C13H16O3
InChIKey:	UCEGSXPHVOXHBN-KCJUWKMLSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Tetralins [C0000048]
ClassyFire subclass:	Tetralins [C0000048]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	Cc1cc2c(cc1OC)[C@H](C[C@@H](C)C2=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442512
KEGG ID:	C09928
EPA CompTox DB:	DTXCID40964339
Plant Metabolite Hub(Pmhub):	MS000021142

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