Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68339
Common Name:	Mallotophenone
Systematic Name:	1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
RefMet Name:	Mallotophenone
Synonyms:	C10708; AC1L44JQ; CHEMBL504060; CTK3I8167 [PubChem Synonyms]
Exact Mass:	404.1471 (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:	C21H24O8
InChIKey:	JXSPGOIAWPYMGS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(c(C(=O)C)c(c(Cc2c(c(C(=O)C)c(c(C)c2OC)O)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:	179090
KEGG ID:	C10708
NP-MRD ID(NMR):	NP0043273
EPA CompTox DB:	DTXCID00166211
Plant Metabolite Hub(Pmhub):	MS000021855

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