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Betanidin

MNXM44204 is deprecated and here replaced by MNXM1371737
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371737 Image of MNXM1371737
referencekeggC:C08539
formulaC18H16N2O8
global charge0
mol weight388.332
InChIKeyXHJKHSXHWJCBLX-AAEUAGOBSA-N
InChIInChI=1S/C18H16N2O8/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,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m0/s1
SMILESO=C(O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O)C=C3C[C@H]2C(=O)[O-])C[C@@H](C(=O)O)N1
MNX internals
InChI (mnx)InChI=1/C18H16N2O8/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,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m0/s1 Image of MNXM1371737
SMILES (mnx)[CH:1]([CH:2]=[N+:20]1[C:12]2=[CH:7][C:15]([OH: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](=[O:23])[OH:24])[NH: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)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

kegg.compound:C08539
keggC:C08539
XHJKHSXHWJCBLX-AAEUAGOBSA-N 		Betanidin
(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid

metacyc.compound:CPD-8653
metacycM:CPD-8653
XHJKHSXHWJCBLX-AAEUAGOBSA-L 		betanidin
2,6-Pyridinedicarboxylic acid
betanidin radical

keggC:M_C08539 		secondary/obsolete/fantasy identifier