Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67676
Common Name:	Mansonone C
Systematic Name:	5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione
Synonyms:	1,2-Naphthalenedione, 3,8-dimethyl-5-(1-methylethyl)-; AC1L2IZM; SureCN9863621; CHEMBL508283 [PubChem Synonyms]
Exact Mass:	228.1150 (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:	C15H16O2
InChIKey:	GREWJSSEUGRGIT-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)c1ccc(C)c2c1C=C(C)C(=O)C2=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21742
KEGG ID:	C10371
Plant Metabolite Hub(Pmhub):	MS000021590

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