Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23004
Common Name:	Calophyllolide
Systematic Name:	5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one
RefMet Name:	Calophyllolide
Synonyms:	[PubChem Synonyms]
Exact Mass:	416.1624 (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:	C26H24O5
InChIKey:	PMBLOLOJQZPEND-GIDUJCDVSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Neoflavonoids [PK1210]
SMILES:	C/C=C(C)/C(=O)c1c(c2C=CC(C)(C)Oc2c2c(cc(=O)oc12)c1ccccc1)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281392
LIPID MAPS ID:	LMPK12100001
CHEBI ID:	3328
KEGG ID:	C09158
Plant Metabolite Hub(Pmhub):	MS000020500

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