Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68179
Common Name:	Tricrozarin A
Systematic Name:	4,9-dihydroxy-6,7-dimethoxy-benzo[f][1,3]benzodioxole-5,8-dione
RefMet Name:	Tricrozarin A
Synonyms:	AC1L2WJQ; SureCN10594880; SureCN10595245; CHEMBL477887 [PubChem Synonyms]
Exact Mass:	294.0376 (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:	C13H10O8
InChIKey:	RKJCLPSFLUKWQY-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthoquinones [C0000153]
ClassyFire direct parent:	Naphthoquinones [C0000153]
SMILES:	COC1=C(C(=O)c2c(C1=O)c(c1c(c2O)OCO1)O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	129974
KEGG ID:	C10406
EPA CompTox DB:	DTXCID0070784
Plant Metabolite Hub(Pmhub):	MS000021616

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