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

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polyneuridine aldehyde

MNXM3340 is deprecated and here replaced by MNXM1371564
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371564
reference	chebi:16829
formula	C₂₁H₂₂N₂O₃
global charge	0
mol weight	350.418
InChIKey	BRJNQOSDCDNITN-VDMSZYBVSA-N
InChI	InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17+,18+,21-/m1/s1
SMILES	C/C=C1/CN2C3CC4=C(NC5=CC=CC=C54)[C@@H]2C[C@H]1[C@@]3(C=O)C(=O)OC

MNX internals

InChI (mnx)	InChI=1/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17+,18+,21-/m1/s1
SMILES (mnx)	[CH3:1]/[CH:3]=[C:12]1/[CH2:10][N:23]2[C@H:17]3[CH2:9][C@H:15]1[C@@:21]([CH:11]=[O:24])([C:20](=[O:25])[O:26][CH3:2])[C@@H:18]2[CH2:8][C:14]1=[C:19]3[NH:22][C:16]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:13]12

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16829 chebi:16829 BRJNQOSDCDNITN-VDMSZYBVSA-N	polyneuridine aldehyde Polyneuridine aldehyde methyl (15alpha,16R,19E)-17-oxosarpagan-16-carboxylate
seed.compound:cpd08443 seedM:cpd08443 BRJNQOSDCDNITN-VDMSZYBVSA-N	Polyneuridine aldehyde polyneuridine aldehyde
metacyc.compound:POLYNEURIDINE-ALDEHYDE metacycM:POLYNEURIDINE-ALDEHYDE BRJNQOSDCDNITN-VDMSZYBVSA-N	polyneuridine aldehyde
chebi:14858 chebi:8311 seedM:M_cpd08443	secondary/obsolete/fantasy identifier