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

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ajmaline

MNXM2966 is deprecated and here replaced by MNXM1105863
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1105863
reference	chebi:58567
formula	C₂₀H₂₇N₂O₂
global charge	1
mol weight	327.448
InChIKey	CJDRUOGAGYHKKD-HEFSZTOGSA-O
InChI	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1
SMILES	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=C(C=CC=C5)[C@]45C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1
SMILES (mnx)	[CH3:1][CH2:3][C@H:10]1[C@@H:11]2[CH2:8][C@H:14]3[C@H:17]4[C@@:20]5([CH2:9][C@@H:15]([CH:16]2[C@H:18]5[OH:23])[N:22]3[C@@H:19]1[OH:24])[C:12]1=[CH:6][CH:4]=[CH:5][CH:7]=[C:13]1[N:21]4[CH3:2]

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
Identifier	Description
CHEBI:58567 chebi:58567 CJDRUOGAGYHKKD-HEFSZTOGSA-O	ajmaline ajmalan-4-ium-17alpha,21alpha-diol ajmalinium
kegg.compound:C06542 keggC:C06542 CJDRUOGAGYHKKD-UORGRDHFSA-N	Ajmaline
kegg.drug:D00199 keggD:D00199 CJDRUOGAGYHKKD-HEFSZTOGSA-N	Ajmaline (JP18) Ajimalin (TN)
hmdb:HMDB0015495 CJDRUOGAGYHKKD-HEFSZTOGSA-N	Ajmaline (+)-Ajmaline (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-14,18-diol (5AR,6S,8S,10S,11S,11as,12ar,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol Ajimalin Ajmalin ajmaline
vmhM:ajmln vmhmetabolite:ajmln CJDRUOGAGYHKKD-HEFSZTOGSA-N	Ajmaline (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-14,18-diol
CHEBI:28462 chebi:28462 CJDRUOGAGYHKKD-HEFSZTOGSA-N	ajmaline (+)-Ajmaline (5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol Ajmaline ajmalan-17alpha,21alpha-diol
hmdb:HMDB15495 chebi:22275 chebi:2525 chebi:40717 keggC:M_C06542 keggD:M_D00199 vmhM:M_ajmln	secondary/obsolete/fantasy identifier