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

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16-hydroxytabersonine

MNXM1703 is deprecated and here replaced by MNXM1371328
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371328
reference	chebi:58239
formula	C₂₁H₂₅N₂O₃
global charge	1
mol weight	353.442
InChIKey	FXUFRJQCBVSCRZ-ACRUOGEOSA-O
InChI	InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1
SMILES	CC[C@]12C=CC[NH+]3CC[C@@]4(C5=C(C=C(O)C=C5)NC4=C(C(=O)OC)C1)[C@@H]32

MNX internals

InChI (mnx)	InChI=1/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
SMILES (mnx)	[CH3:1][CH2:3][C@:20]12[CH:7]=[CH:4][CH2:9][N:23]3[CH2:10][CH2:8][C@@:21]4([C:15]5=[CH:6][CH:5]=[C:13]([OH:24])[CH:11]=[C:16]5[NH:22][C:17]4=[C:14]([C:18](=[O:25])[O:26][CH3:2])[CH2:12]1)[C@H:19]23

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58239 chebi:58239 FXUFRJQCBVSCRZ-ACRUOGEOSA-O	16-hydroxytabersonine (5alpha,9beta,12beta,19alpha)-16-hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium 16-hydroxytabersoninium 16-hydroxytabersoninium cation 16-hydroxytabersoninium(1+)
sabiork.compound:13703 sabiorkM:13703 kegg.compound:C11643 keggC:C11643 vmhM:16htabson vmhmetabolite:16htabson FXUFRJQCBVSCRZ-ACRUOGEOSA-N	16-Hydroxytabersonine
metacyc.compound:16-HYDROXYTABERSONINE metacycM:16-HYDROXYTABERSONINE FXUFRJQCBVSCRZ-ACRUOGEOSA-O	16-hydroxytabersonine
CHEBI:17699 chebi:17699 FXUFRJQCBVSCRZ-ACRUOGEOSA-N	16-hydroxytabersonine 16-Hydroxytabersonine methyl 16-hydroxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate
chebi:11330 chebi:767 keggC:M_C11643 vmhM:M_16htabson	secondary/obsolete/fantasy identifier