Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52740
Common Name:	Dehydrocostus lactone
Systematic Name:	(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione
RefMet Name:	Dehydrocostus lactone
Synonyms:	(-)-dehydrocostus lactone; (-)-dehydrocostuslactone; (3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one; Dehydrocostus lactone; dehydrocostuslactone [PubChem Synonyms]
Exact Mass:	230.1307 (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:	C15H18O2
InChIKey:	NETSQGRTUNRXEO-XUXIUFHCSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73174
CHEBI ID:	244418
HMDB ID:	HMDB0250946
EPA CompTox DB:	DTXCID701035568
Plant Metabolite Hub(Pmhub):	MS000059420

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