Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47108
Common Name:	Lactaroviolin
Systematic Name:	4-methyl-7-(prop-1-en-2-yl)azulene-1-carbaldehyde
RefMet Name:	Lactaroviolin
Synonyms:	[PubChem Synonyms]
Exact Mass:	210.1045 (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:	C15H14O
InChIKey:	PUEUPUYRYIOTKZ-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C=C(C)c1ccc(C)c2ccc(C=O)c2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123595
HMDB ID:	HMDB0035896
KEGG ID:	C09696
Chemspider ID:	110188
Plant Metabolite Hub(Pmhub):	MS000020946

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