Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70364
Common Name:	Gambogic acid
Systematic Name:	1,6-dihydroxy-3,5-dimethoxy-xanthen-9-one
RefMet Name:	Gambogic acid
Synonyms:	SureCN3857525; C10062; I07-0200 [PubChem Synonyms]
Exact Mass:	628.3036 (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:	C38H44O8
InChIKey:	GEZHEQNLKAOMCA-PLUQQRNKSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Pyranoxanthones [C0003521]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCC[C@]1(C)C=Cc2c(c3C(=O)C4=CC5CC6C(C)(C)OC(C/C=C(/C)C(=O)O)(C5=O)[C@@]46Oc3c(CC=C(C)C)c2O1)O)C
Studies:	Available studies (via RefMet name)

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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