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

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17-O-acetylnorajmaline

MNXM2061 is deprecated and here replaced by MNXM1371389
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371389
reference	chebi:77725
formula	C₂₁H₂₇N₂O₃
global charge	1
mol weight	355.458
InChIKey	VAOXSMUPPRUEKF-VFHMDEBLSA-O
InChI	InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1
SMILES	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4NC5=C(C=CC=C5)[C@]45C[C@@H](C2[C@H]5OC(C)=O)[NH+]3[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1
SMILES (mnx)	[CH3:1][CH2:3][C@H:11]1[C@@H:12]2[CH2:8][C@H:15]3[C@H:18]4[C@@:21]5([CH2:9][C@@H:16]([CH:17]2[C@H:19]5[O:26][C:10]([CH3:2])=[O:24])[N:23]3[C@@H:20]1[OH:25])[C:13]1=[CH:6][CH:4]=[CH:5][CH:7]=[C:14]1[NH:22]4

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:77725 chebi:77725 VAOXSMUPPRUEKF-VFHMDEBLSA-O	17-O-acetylnorajmaline (2beta,7beta,16xi,17R,20beta,21alpha)-21-hydroxy-2,7,19,20-tetrahydro-7,17-cyclosarpagan-4-ium-17-yl acetate 17-O-acetylnorajmaline(1+)
kegg.compound:C11809 keggC:C11809 vmhM:17oanrjmln vmhmetabolite:17oanrjmln VAOXSMUPPRUEKF-VFHMDEBLSA-N	17-O-Acetylnorajmaline
seed.compound:cpd08613 seedM:cpd08613 VAOXSMUPPRUEKF-HYISUBSNSA-N	17-O-Acetylnorajmaline 17-O-acetylnorajmaline acetylnorajmaline
SLM:000000374 slm:000000374	17-O-acetylnorajmaline
CHEBI:17384 chebi:17384 VAOXSMUPPRUEKF-VFHMDEBLSA-N	17-O-acetylnorajmaline (2beta,7beta,16xi,17R,20beta,21alpha)-21-hydroxy-2,7,19,20-tetrahydro-7,17-cyclosarpagan-17-yl acetate 17-O-Acetylnorajmaline 21alpha-hydroxy-22-norajmalan-17alpha-yl acetate
chebi:11335 chebi:29465 chebi:780 keggC:M_C11809 seedM:M_cpd08613 vmhM:M_17oanrjmln	secondary/obsolete/fantasy identifier