Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51147
Common Name:	Xanthoaphin
Systematic Name:	(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-2,4,9,11-tetraoxadibenzo[bc,kl]coronene-6,13-dione
RefMet Name:	Xanthoaphin
Synonyms:	xanthoaphin-fb [PubChem Synonyms]
Exact Mass:	546.1526 (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:	C30H26O10
InChIKey:	HNUPXDLGAHSVEQ-YSPTYUJLSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthopyrans [C0001640]
ClassyFire subclass:	Naphthopyranones [C0001641]
ClassyFire direct parent:	Naphthopyranones [C0001641]
SMILES:	C[C@@H]1c2c3c4c5c(C(=O)C[C@]6(c5c5c7c(C(=O)C[C@](c47)(O)O[C@@H]3[C@@H](C)O1)c(c1[C@@H](C)O[C@H](C)[C@H](c51)O6)O)O)c2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439591
CHEBI ID:	18073
MetaCyc ID:	XANTHOAPHIN
EPA CompTox DB:	DTXCID40964036

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