MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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aristolochic acid A

	Properties	Image
MNX_ID	MNXM16153
reference	chebi:2825
formula	C₁₇H₁₁NO₇
global charge	0
mol weight	341.275
InChIKey	BBFQZRXNYIEMAW-UHFFFAOYSA-N
InChI	InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
SMILES	COC1=CC=CC2=C3C4=C(C=C(C(=O)O)C3=C([N+](=O)[O-])C=C12)OCO4

MNX internals

InChI (mnx)	InChI=1/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
SMILES (mnx)	[CH3:1][O:23][C:12]1=[CH:4][CH:2]=[CH:3][C:8]2=[C:9]1[CH:5]=[C:11]([N+:18]([O-:21])=[O:22])[C:14]1=[C:15]2[C:16]2=[C:13]([CH:6]=[C:10]1[C:17](=[O:19])[OH:20])[O:24][CH2:7][O:25]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-3296430 reactomeM:R-ALL-3296430 CHEBI:2825 chebi:2825 BBFQZRXNYIEMAW-UHFFFAOYSA-N	aristolochic acid A 3,4-methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid 8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid 8-methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid 8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid AAA Aristolochic acid Aristolochic acid I aristolochic acid-I aristolochin
hmdb:HMDB0248598 BBFQZRXNYIEMAW-UHFFFAOYSA-N	Aristolochic acid 3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylate 3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylic acid 8-Methoxy-6-nitrophenanthol (3,4-D) 1,3-dioxole-5-carboxylate 8-Methoxy-6-nitrophenanthol (3,4-D) 1,3-dioxole-5-carboxylic acid 8-Methoxy-6-nitrophenanthro(3,4-D)-1,3-dioxole-5-carboxylic acid Aristolochate Aristolochate I Aristolochate a Aristolochate-I Aristolochic acid I Aristolochic acid I, sodium salt Aristolochic acid a Aristolochic acid-I Aristolochin Sodium aristolochate Tardolyt birthwort
seed.compound:cpd05378 seedM:cpd05378 kegg.compound:C08469 keggC:C08469 BBFQZRXNYIEMAW-UHFFFAOYSA-M BBFQZRXNYIEMAW-UHFFFAOYSA-N	Aristolochic acid Aristolochic acid I
keggC:M_C08469 seedM:M_cpd05378	secondary/obsolete/fantasy identifier