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Substance Name: Betanin
RN: 7659-95-2
UNII: 5YJC992ZP6
InChIKey: CTMLKIKAUFEMLE-FTNGGYTGSA-N

Note

  • Red pigment in beet root.

Classification Code

  • Mutation Data

Molecular Formula

  • C24-H26-N2-O13

Molecular Weight

  • 550.4704
 
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Names and Synonyms

Name of Substance

  • Betanin

Synonyms

  • Betanidin 5-beta-D-glucopyranoside
  • Betanin
  • Betanine
  • EINECS 231-628-5
  • NSC 170989
  • Phytolaccanin
  • UNII-5YJC992ZP6

Systematic Names

  • (S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid
  • (S-(R*,R*-(E,E)))-2-Carboxy-1-((2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene)-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indolium hydroxide, inner salt
  • 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R*))-

Registry Numbers

CAS Registry Number

  • 7659-95-2

FDA UNII

  • 5YJC992ZP6

Other Registry Numbers

  • 114818-21-2
  • 18766-59-1
  • 30398-30-2
  • 60318-37-8
  • 78693-88-6

System Generated Number

  • 0007659952

Structure Descriptors

InChI

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1

InChIKey

CTMLKIKAUFEMLE-FTNGGYTGSA-N

Smiles

OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(\C=C\C4=CC(=N[C@@H](C4)C(=O)O)C(=O)O)c3cc2O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O