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

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erysodine

	Properties	Image
MNX_ID	MNXM125376
reference	chebi:192381
formula	C₁₈H₂₁NO₃
global charge	0
mol weight	299.37
InChIKey	BDIVMECULLJBMU-KSSFIOAISA-N
InChI	InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1
SMILES	COC1=C(O)C=C2CCN3CC=C4C=C[C@H](OC)C[C@@]43C2=C1

MNX internals

InChI (mnx)	InChI=1/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1
SMILES (mnx)	[CH3:1][O:21][C@H:14]1[CH:4]=[CH:3][C:13]2=[CH:6][CH2:8][N:19]3[CH2:7][CH2:5][C:12]4=[CH:9][C:16]([OH:20])=[C:17]([O:22][CH3:2])[CH:10]=[C:15]4[C@:18]23[CH2:11]1

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
CHEBI:192381 chebi:192381 BDIVMECULLJBMU-KSSFIOAISA-N	erysodine (+)-erysodine (3beta)-1,2,6,7-tetradehydro-3,15-dimethoxyerythrinan-16-ol 1,2,6,7-tetradehydro-3beta,15-dimethoxyerythrinan-16-ol 3beta,15-dimethoxy-1,2,6,7-tetradehydroerythrinan-16-ol erysodin
hmdb:HMDB0030255 BDIVMECULLJBMU-KSSFIOAISA-N	Erysodine (1S,16R)-4,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-ol 1,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-erythrinan-16-ol 1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-ol Erysodine hydrochloride
hmdb:HMDB30255	secondary/obsolete/fantasy identifier