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

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emetine

	Properties	Image
MNX_ID	MNXM97514
reference	chebi:149548
formula	C₂₉H₄₂N₂O₄
global charge	2
mol weight	482.665
InChIKey	AUVVAXYIELKVAI-CKBKHPSWSA-P
InChI	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1
SMILES	CC[C@H]1C[NH+]2CCC3=C(C=C(OC)C(OC)=C3)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCC2=CC(OC)=C(OC)C=C21

MNX internals

InChI (mnx)	InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
SMILES (mnx)	[CH3:1][CH2:6][C@H:18]1[CH2:17][N:31]2[CH2:10][CH2:8][C:20]3=[CH:14][C:27]([O:33][CH3:3])=[C:29]([O:35][CH3:5])[CH:16]=[C:23]3[C@@H:25]2[CH2:12][C@@H:21]1[CH2:11][C@@H:24]1[C:22]2=[CH:15][C:28]([O:34][CH3:4])=[C:26]([O:32][CH3:2])[CH:13]=[C:19]2[CH2:7][CH2:9][NH:30]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:149548 chebi:149548 AUVVAXYIELKVAI-CKBKHPSWSA-P	emetine (2S)-6',7',10,11-tetramethoxyemetan-2',5-diium emetine dication emetine(2+)
kegg.compound:C09421 keggC:C09421 AUVVAXYIELKVAI-CKBKHPSWSA-N	Emetine
seed.compound:cpd06316 seedM:cpd06316 AUVVAXYIELKVAI-CKBKHPSWSA-P	Emetine emetine
metacyc.compound:CPD-14817 metacycM:CPD-14817 AUVVAXYIELKVAI-CKBKHPSWSA-P	emetine
CHEBI:4781 chebi:4781 AUVVAXYIELKVAI-CKBKHPSWSA-N	emetine 6',7',10,11-tetramethoxyemetan Emetan Emetin Emetine cephaeline methyl ether cephaline-O-methyl ether methyl cephaeline
keggC:M_C09421 seedM:M_cpd06316	secondary/obsolete/fantasy identifier