Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69107
Common Name:	Athamantin
Systematic Name:	[(8S,9R)-8-[1-methyl-1-(3-methylbutanoyloxy)ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate
RefMet Name:	Athamantin
Synonyms:	AC1L9C68; ZINC04097911; C09123 [PubChem Synonyms]
Exact Mass:	430.1992 (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:	C24H30O7
InChIKey:	KPLBOWKEQXYXSD-WTQRLHSKSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	Angular furanocoumarins [C0002568]
SMILES:	CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701310
KEGG ID:	C09123
EPA CompTox DB:	DTXCID80217997
Plant Metabolite Hub(Pmhub):	MS000011545

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