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

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macarpine

	Properties	Image
MNX_ID	MNXM4662
reference	chebi:17101
formula	C₂₂H₁₈NO₆
global charge	1
mol weight	392.387
InChIKey	SBVRPBAVNZNLKX-UHFFFAOYSA-N
InChI	InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1
SMILES	COC1=C2C=C3OCOC3=CC2=C2C(=C1)C1=C(OC)C=C3OCOC3=C1C=[N+]2C

MNX internals

InChI (mnx)	InChI=1/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1
SMILES (mnx)	[CH3:1][N+:23]1=[CH:8][C:14]2=[C:20]([C:13]3=[C:21]1[C:12]1=[CH:5][C:17]4=[C:16]([CH:4]=[C:11]1[C:15]([O:24][CH3:2])=[CH:6]3)[O:26][CH2:9][O:27]4)[C:18]([O:25][CH3:3])=[CH:7][C:19]1=[C:22]2[O:29][CH2:10][O:28]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17101 chebi:17101 SBVRPBAVNZNLKX-UHFFFAOYSA-N	macarpine 5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium Macarpine
kegg.compound:C06165 keggC:C06165 SBVRPBAVNZNLKX-UHFFFAOYSA-N	Macarpine
seed.compound:cpd03679 seedM:cpd03679 SBVRPBAVNZNLKX-UHFFFAOYSA-N	Macarpine macarpine
metacyc.compound:CPD-7848 metacycM:CPD-7848 SBVRPBAVNZNLKX-UHFFFAOYSA-N	macarpine
chebi:14550 chebi:6622 keggC:M_C06165 seedM:M_cpd03679	secondary/obsolete/fantasy identifier