Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27750
Common Name:	Betagarin
Systematic Name:	(6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one
RefMet Name:	Betagarin
Synonyms:	[PubChem Synonyms]
Exact Mass:	328.0947 (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:	C18H16O6
InChIKey:	IHPVFYLOGNNZLA-ZDUSSCGKSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavanones [PK1214]
SMILES:	COc1ccccc1[C@@H]1CC(=O)c2c(cc3c(c2OC)OCO3)O1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442261
LIPID MAPS ID:	LMPK12140599
CHEBI ID:	27679
HMDB ID:	HMDB0030727
KEGG ID:	C09479
EPA CompTox DB:	DTXCID20964276
Plant Metabolite Hub(Pmhub):	MS000020754

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