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tetrahydroalstonine

PropertiesImage
MNX_IDMNXM13004 Image of MNXM13004
referencechebi:142526
formulaC21H25N2O3
global charge1
mol weight353.442
InChIKeyGRTOGORTSDXSFK-DLLGKBFGSA-O
InChIInChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1
SMILESCOC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCC4=C(NC5=CC=CC=C54)[C@@H]3C[C@H]12
MNX internals
InChI (mnx)InChI=1/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 Image of MNXM13004
SMILES (mnx)[CH3:1][C@H:12]1[C@@H:16]2[CH2:10][N:23]3[CH2:8][CH2:7][C:14]4=[C:20]([C@@H:19]3[CH2:9][C@@H:15]2[C:17]([C:21](=[O:24])[O:25][CH3:2])=[CH:11][O:26]1)[NH:22][C:18]1=[CH:6][CH:4]=[CH:3][CH:5]=[C:13]41
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:142526
chebi:142526
GRTOGORTSDXSFK-DLLGKBFGSA-O 		tetrahydroalstonine
(19alpha,20alpha)-16-(methoxycarbonyl)-19-methyl-16,17-didehydro-18-oxayohimban-4-ium
tetrahydroalstonine(1+)

seed.compound:cpd08493
seedM:cpd08493
kegg.compound:C11682
keggC:C11682
GRTOGORTSDXSFK-DLLGKBFGSA-N
GRTOGORTSDXSFK-DLLGKBFGSA-O 		Tetrahydroalstonine

CHEBI:9479
chebi:9479
GRTOGORTSDXSFK-DLLGKBFGSA-N 		tetrahydroalstonine
methyl (19alpha,20alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
methyl (20alpha)-16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylate

keggC:M_C11682
seedM:M_cpd08493 		secondary/obsolete/fantasy identifier