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

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dihydrochelirubine

	Properties	Image
MNX_ID	MNXM1555
reference	chebi:17789
formula	C₂₁H₁₇NO₅
global charge	0
mol weight	363.369
InChIKey	JPXUJRDPZQUCNV-UHFFFAOYSA-N
InChI	InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3
SMILES	COC1=CC2=C(OCO2)C2=C1C1=C(C3=C(C=C1)C=C1OCOC1=C3)N(C)C2

MNX internals

InChI (mnx)	InChI=1/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3
SMILES (mnx)	[CH3:1][N:22]1[CH2:8][C:14]2=[C:19]([C:12]3=[C:20]1[C:13]1=[CH:6][C:16]4=[C:15]([CH:5]=[C:11]1[CH:3]=[CH:4]3)[O:24][CH2:9][O:25]4)[C:17]([O:23][CH3:2])=[CH:7][C:18]1=[C:21]2[O:27][CH2:10][O:26]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	10
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17789 chebi:17789 JPXUJRDPZQUCNV-UHFFFAOYSA-N	dihydrochelirubine 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine 5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine Dihydrochelirubine
seed.compound:cpd03089 seedM:cpd03089 JPXUJRDPZQUCNV-UHFFFAOYSA-N	Dihydrochelirubine 13, 14-dihydro-5-methoxy-13-methyl-[1, 3]benzodioxolo[5, 6-c]-1, 3-dioxolo[4, 5-i]phenanthridine 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3- dioxolo[4,5-i]phenanthridine 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine dihydrochelirubine
kegg.compound:C05194 keggC:C05194 JPXUJRDPZQUCNV-UHFFFAOYSA-N	Dihydrochelirubine 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine
metacyc.compound:DIHYDROCHELIRUBINE metacycM:DIHYDROCHELIRUBINE JPXUJRDPZQUCNV-UHFFFAOYSA-N	dihydrochelirubine 13, 14-dihydro-5-methoxy-13-methyl-[1, 3]benzodioxolo[5, 6-c]-1, 3-dioxolo[4, 5-i]phenanthridine
chebi:14145 chebi:23734 chebi:4557 keggC:M_C05194 seedM:M_cpd03089	secondary/obsolete/fantasy identifier