Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28328
Common Name:	Chamazulene
Systematic Name:	7-ethyl-1,4-dimethylazulene
RefMet Name:	Chamazulene
Synonyms:	[PubChem Synonyms]
Exact Mass:	184.1252 (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:	C14H16
InChIKey:	GXGJIOMUZAGVEH-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Guaiane sesquiterpenoids [LMPR010341]
SMILES:	CCc1ccc(C)c2ccc(C)c2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10719
LIPID MAPS ID:	LMPR0103410002
CHEBI ID:	3573
HMDB ID:	HMDB0036470
KEGG ID:	C09633
Chemspider ID:	10268
EPA CompTox DB:	DTXCID50123430
Plant Metabolite Hub(Pmhub):	MS000020890

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