Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28291
Common Name:	Alantolactone
Systematic Name:	(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
RefMet Name:	Alantolactone
Synonyms:	Alantolactone [PubChem Synonyms]
Exact Mass:	232.1463 (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:	C15H20O2
InChIKey:	PXOYOCNNSUAQNS-AGNJHWRGSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Eudesmane sesquiterpenoids [LMPR010319]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1CCC[C@]2(C)C[C@@H]3[C@H](C=C12)C(=C)C(=O)O3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72724
LIPID MAPS ID:	LMPR0103190013
CHEBI ID:	2540
HMDB ID:	HMDB0035906
KEGG ID:	C09289
Plant Metabolite Hub(Pmhub):	MS000011396

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