Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69188
Common Name:	Deoxylactucin
Systematic Name:	(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
RefMet Name:	Deoxylactucin
Synonyms:	C09392; AC1L9CF5; CHEMBL365239 [PubChem Synonyms]
Exact Mass:	260.1049 (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:	C15H16O4
InChIKey:	NIYXMGSLECQTQT-BPNCWPANSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442196
CHEBI ID:	2313
HMDB ID:	HMDB0301858
KEGG ID:	C09392
Plant Metabolite Hub(Pmhub):	MS000020676
PhytoHub ID:	PHUB000116

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