Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69071
Common Name:	Bonafousine
Systematic Name:	8-(hydroxymethyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
RefMet Name:	Bonafousine
Synonyms:	C09050; AC1L9C2H [PubChem Synonyms]
Exact Mass:	564.3100 (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:	C35H40N4O3
InChIKey:	HLAQOSKRDJCTPZ-BCVSJKHFSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Ibogan-type alkaloids [C0002748]
ClassyFire subclass:	Ibogan-type alkaloids [C0002748]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@H]1C[C@H]2C[C@]3(c4c(CCN(C2)[C@@H]13)c1ccc(c([C@H]2CC[C@@H]3c5c(CCN3)c3ccccc3n25)c1[nH]4)O)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441994
CHEBI ID:	3149
KEGG ID:	C09050
EPA CompTox DB:	DTXCID50964209
Plant Metabolite Hub(Pmhub):	MS000020408

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