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
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:	Aristolochic acids and derivatives [C0002664]
ClassyFire direct parent:	Aristolochic acids and derivatives [C0002664]
SMILES:	COc1cccc2c1cc(c1c(cc3c(c21)OCO3)C(=O)O)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	2236
CHEBI ID:	2825
HMDB ID:	HMDB0248598
KEGG ID:	C08469
EPA CompTox DB:	DTXCID8020969
Plant Metabolite Hub(Pmhub):	MS000019941

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