Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52975
Common Name:	Aristolochic acid
Systematic Name:	8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
RefMet Name:	Aristolochic acid
Synonyms:	3,4-methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid; 8-methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid; Aristolochic acid; Aristolochic acid I; Aristolochine; aristolochic acid A; aristolochic acid-I; aristolochin [PubChem Synonyms]
Exact Mass:	341.0536 (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:	C17H11NO7
InChIKey:	BBFQZRXNYIEMAW-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Anthracenes and phenanthrenes
SMILES:	COc1cccc2c1cc(c1c(cc3c(c21)OCO3)C(=O)O)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Human Pathway links:

REACTOME pathways containing this metabolite

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