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

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vomilenine

	Properties	Image
MNX_ID	MNXM726775
reference	chebi:16408
formula	C₂₁H₂₂N₂O₃
global charge	0
mol weight	350.418
InChIKey	BERYBAUEDCRDKM-FDHUPVAHSA-N
InChI	InChI=1S/C21H22N2O3/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/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1
SMILES	C/C=C1/[C@@H](O)N2[C@H]3C[C@@H]1C1[C@@H](OC(C)=O)[C@@]4(C[C@@H]12)C3=NC1=C4C=CC=C1

MNX internals

InChI (mnx)	InChI=1/C21H22N2O3/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/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1
SMILES (mnx)	[CH3:1]/[CH:3]=[C:11]1\[C@@H:12]2[CH2:8][C@H:15]3[C:18]4=[N:22][C:14]5=[CH:7][CH:5]=[CH:4][CH:6]=[C:13]5[C@:21]45[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]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	17
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16408 chebi:16408 BERYBAUEDCRDKM-FDHUPVAHSA-N	vomilenine 21alpha-hydroxy-22-norajmala-1,19-dien-17alpha-yl acetate Vomilenine
kegg.compound:C01761 keggC:C01761 vmhM:vmln vmhmetabolite:vmln BERYBAUEDCRDKM-FDHUPVAHSA-N	Vomilenine
seed.compound:cpd01216 seedM:cpd01216 BERYBAUEDCRDKM-FDHUPVAHSA-N	Vomilenine vomilenine
metacyc.compound:VOMILENINE metacycM:VOMILENINE BERYBAUEDCRDKM-FDHUPVAHSA-N	vomilenine
chebi:10021 chebi:15317 chebi:27312 keggC:M_C01761 seedM:M_cpd01216 vmhM:M_vmln	secondary/obsolete/fantasy identifier