Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70360
Common Name:	Calophyllin B
Systematic Name:	1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one
RefMet Name:	Calophyllin B
Synonyms:	AC1NQYRA; C10054; 6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone; 1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one [PubChem Synonyms]
Exact Mass:	296.1049 (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:	C18H16O4
InChIKey:	APHJPNXEBUUMKB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Xanthones [C0000204]
SMILES:	CC(=CCc1ccc2c(=O)c3c(cccc3oc2c1O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281624
KEGG ID:	C10054
Plant Metabolite Hub(Pmhub):	MS000021244

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