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

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Dopaxanthin

MNXM5137 is deprecated and here replaced by MNXM737501
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM737501
reference	chebi:4700
formula	C₁₈H₁₈N₂O₈
global charge	0
mol weight	390.348
InChIKey	YSNPSKZBOQYUHH-AFUNOPLTSA-N
InChI	InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1
SMILES	O=C(O)C1=C/C(=C/C=N\[C@@H](CC2=CC(O)=C(O)C=C2)C(=O)O)C[C@@H](C(=O)O)N1

MNX internals

InChI (mnx)	InChI=1/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:2][C:14]([OH:21])=[C:15]([OH:22])[CH:8]=[C:9]1[CH2:5][C@@H:11]([C:16](=[O:23])[OH:24])/[N:19]=[CH:4]\[CH:3]=[C:10]1\[CH:6]=[C:12]([C:17](=[O:25])[OH:26])[NH:20][C@H:13]([C:18](=[O:27])[OH:28])[CH2:7]1

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:4700 chebi:4700 YSNPSKZBOQYUHH-AFUNOPLTSA-N	Dopaxanthin (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid 3-Dihydropyridine-2,6-dicarboxylic acid
sabiork.compound:10635 sabiorkM:10635 kegg.compound:C08543 keggC:C08543 YSNPSKZBOQYUHH-AFUNOPLTSA-N	Dopaxanthin
hmdb:HMDB0012221 YSNPSKZBOQYUHH-AFUNOPLTSA-N	Dopaxanthin (2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid 3-Dihydropyridine-2,6-dicarboxylic acid dopaxanthin
seed.compound:cpd05450 seedM:cpd05450 YSNPSKZBOQYUHH-AFUNOPLTSA-M	Dopaxanthin dopaxanthin
metacyc.compound:CPD-8671 metacycM:CPD-8671 YSNPSKZBOQYUHH-AFUNOPLTSA-K	dopaxanthin
hmdb:HMDB12221 keggC:M_C08543 seedM:M_cpd05450	secondary/obsolete/fantasy identifier