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

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berberine

	Properties	Image
MNX_ID	MNXM1416
reference	chebi:16118
formula	C₂₀H₁₈NO₄
global charge	1
mol weight	336.367
InChIKey	YBHILYKTIRIUTE-UHFFFAOYSA-N
InChI	InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
SMILES	COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=C(C=C2OCOC2=C1)CC3

MNX internals

InChI (mnx)	InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
SMILES (mnx)	[CH3:1][O:22][C:17]1=[C:20]([O:23][CH3:2])[C:15]2=[CH:10][N+:21]3=[C:16]([CH:7]=[C:12]2[CH:3]=[CH:4]1)[C:14]1=[CH:9][C:19]2=[C:18]([CH:8]=[C:13]1[CH2:5][CH2:6]3)[O:24][CH2:11][O:25]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16118 chebi:16118 YBHILYKTIRIUTE-UHFFFAOYSA-N	berberine 5,6-dihydro-9,10-dimethoxy-1,3-benzodioxolo[5,6-a]benzo[g]quinolizinium 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium 9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium BERBERINE Berberin Berberine Umbellatine
vmhM:berbn vmhmetabolite:berbn YBHILYKTIRIUTE-UHFFFAOYSA-N	Berberine
hmdb:HMDB0003409 YBHILYKTIRIUTE-UHFFFAOYSA-N	Berberine 16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium 7,8,13,13a-Tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium 9,10-Dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium Berberin Coptis rhizome
kegg.compound:C00757 keggC:C00757 YBHILYKTIRIUTE-UHFFFAOYSA-N	Berberine Umbellatine
seed.compound:cpd00563 seedM:cpd00563 YBHILYKTIRIUTE-UHFFFAOYSA-N	Berberine Umbellatine berberine umbellatine
metacyc.compound:BERBERINE metacycM:BERBERINE YBHILYKTIRIUTE-UHFFFAOYSA-N	berberine umbellatine
envipath:...a52070beedaf envipathM:...a52070beedaf YBHILYKTIRIUTE-UHFFFAOYSA-N	compound 0287060
hmdb:HMDB03409 chebi:13893 chebi:22753 chebi:3066 chebi:41098 keggC:M_C00757 seedM:M_cpd00563 vmhM:M_berbn	secondary/obsolete/fantasy identifier