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betanidin quinone

MNXM16347 is deprecated and here replaced by MNXM1371264
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371264 Image of MNXM1371264
referencechebi:133394
formulaC18H14N2O8
global charge0
mol weight386.316
InChIKeyWAVPHGICHZOYMQ-AAEUAGOBSA-N
InChIInChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1
SMILESO=C(O)C1=N[C@H](C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3C[C@H]2C(=O)O)=C1
MNX internals
InChI (mnx)InChI=1/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1?/t11-,13-/m0/s1 Image of MNXM1371264
SMILES (mnx)[CH:1](=[CH:2][N:20]1[C:12]2=[CH:7][C:15](=[O:22])[C:14](=[O:21])[CH:6]=[C:9]2[CH2:5][C@H:13]1[C:18](=[O:27])[OH:28])[C:8]1=[CH:3][C:10]([C:16]([OH:23])=[O:24])=[N:19][C@H:11]([C:17](=[O:25])[OH:26])[CH2:4]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:133394
chebi:133394
WAVPHGICHZOYMQ-AAEUAGOBSA-N 		betanidin quinone
(2S)-4-{2-[(2S)-2-carboxy-5,6-dioxo-2,3,5,6-tetrahydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
betanidin o-quinone

seed.compound:cpd25482
seedM:cpd25482
WAVPHGICHZOYMQ-AAEUAGOBSA-L 		betanidin quinone

seedM:M_cpd25482 		secondary/obsolete/fantasy identifier