Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68165
Common Name:	Mallotochromene
Systematic Name:	1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-chromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
RefMet Name:	Mallotochromene
Synonyms:	AC1L2R8I; AC1Q5D3U; CHEMBL521361 [PubChem Synonyms]
Exact Mass:	442.1628 (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:	C24H26O8
InChIKey:	DIXWVWLWNGDQEC-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
SMILES:	Cc1c(c(C(=O)C)c(c(Cc2c(c3C=CC(C)(C)Oc3c(C(=O)C)c2O)O)c1OC)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	126969
KEGG ID:	C09013
EPA CompTox DB:	DTXCID40166210
Plant Metabolite Hub(Pmhub):	MS000020380

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