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

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allocryptopine

	Properties	Image
MNX_ID	MNXM3902
reference	chebi:17390
formula	C₂₁H₂₃NO₅
global charge	0
mol weight	369.417
InChIKey	HYBRYAPKQCZIAE-UHFFFAOYSA-N
InChI	InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
SMILES	COC1=CC=C2CC(=O)C3=C(C=C4OCOC4=C3)CCN(C)CC2=C1OC

MNX internals

InChI (mnx)	InChI=1/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
SMILES (mnx)	[CH3:1][N:22]1[CH2:7][CH2:6][C:14]2=[CH:9][C:19]3=[C:20]([CH:10]=[C:15]2[C:17](=[O:23])[CH2:8][C:13]2=[C:16]([CH2:11]1)[C:21]([O:25][CH3:3])=[C:18]([O:24][CH3:2])[CH:5]=[CH:4]2)[O:27][CH2:12][O:26]3

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17390 chebi:17390 HYBRYAPKQCZIAE-UHFFFAOYSA-N	allocryptopine 3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one Allocryptopine Thalictrimine alpha-Allocryptopine alpha-Fagarine beta-Homochelidonine
kegg.compound:C02134 keggC:C02134 HYBRYAPKQCZIAE-UHFFFAOYSA-N	Allocryptopine
seed.compound:cpd01444 seedM:cpd01444 HYBRYAPKQCZIAE-UHFFFAOYSA-N	Allocryptopine allocryptopine
metacyc.compound:ALLOCRYPTOPINE metacycM:ALLOCRYPTOPINE HYBRYAPKQCZIAE-UHFFFAOYSA-N	allocryptopine
hmdb:HMDB0302683 HYBRYAPKQCZIAE-UHFFFAOYSA-N	alpha-Allocryptopine 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one Allo-cryptopine Thalictrimine a-Allocryptopine a-Fagarine alpha-Fagarine alpha-allocryptopine alpha-fagarine b-Homochelidonine beta-Homochelidonine beta-allocryptopine beta-homochelidonine
chebi:13762 chebi:22358 chebi:2597 keggC:M_C02134 seedM:M_cpd01444	secondary/obsolete/fantasy identifier