Betanin

C24H26N2O13CAS 7659-95-2550.47 g/mol

Open in Covalent MOL file
OOHNOHONOHOOOHOHHOHOOOH
AcetalAlcoholAlkeneCarboxylic acidEtherIminePhenolTertiary amine

Properties

Molecular formula
C24H26N2O13
Molar mass
550.47 g/mol
Exact mass
550.1435 Da
logP
-1.79Crippen estimate
Polar surface area
247.1 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
8
Stereocentres
S, S, R, S, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
7659-95-2
SMILES
O=C(O)C1=N[C@H](C(=O)O)CC(C=CN2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)=C1
InChIKey
CTMLKIKAUFEMLE-FMOSSLLZSA-N
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)/t12-,14-,17+,18+,19-,20+,24+/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-
  • 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
  • 2-Carboxy-1-[2-(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridylidene)ethylidene]-5-(β-D-glucopyranosyloxy)-6-hydroxyindolinium hydroxide, inner salt
  • (2S)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
  • Betanidin 5-β-D-glucopyranoside
  • Betanine
  • Phytolaccanin
  • NSC 170989
  • (15S)-Betanin
  • B 0397

Work with Betanin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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