Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69222
Common Name:	Lactucin
Systematic Name:	(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
RefMet Name:	Lactucin
Synonyms:	Lactucine; AC1L9CIQ; 11beta,13-Dihydrolactucin; VJQAFLAZRVKAKM-VZLIPTOUSA- [PubChem Synonyms]
Exact Mass:	276.0998 (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:	C15H16O5
InChIKey:	VJQAFLAZRVKAKM-VZLIPTOUSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Gamma butyrolactones [C0001245]
ClassyFire direct parent:	Gamma butyrolactones [C0001245]
MoNA MS spectra:	View MS spectra
SMILES:	CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2[C@H](C(=C)C(=O)O2)[C@H](C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442266
HMDB ID:	HMDB0035814
KEGG ID:	C09489
EPA CompTox DB:	DTXCID501332839
Plant Metabolite Hub(Pmhub):	MS000016430

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