ChemSpider 2D Image | betanin | C24H26N2O13

betanin

  • Molecular FormulaC24H26N2O13
  • Average mass550.469 Da
  • Monoisotopic mass550.143494 Da
  • ChemSpider ID10128200
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1E,2S)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinyliden]ethyliden}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylat [German] [ACD/IUPAC Name]
(1E,2S)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate [ACD/IUPAC Name]
(1E,2S)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidène]éthylidène}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate [French] [ACD/IUPAC Name]
(1Z,2S)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate
betanin [Wiki]
β-D-Glucopyranoside, (1E,2S)-2-carboxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene]-2,3-dihydro-6-hydroxy-1H-indolium-5-yl, inner salt [ACD/Index Name]
β-D-glucopyranoside, (1Z,2S)-2-carboxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene]-2,3-dihydro-6-hydroxy-1H-indolium-5-yl, inner salt
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
betanin(redbeetextractdilutedwithdextrin)
MFCD00060076
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08540 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density:
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    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 15
    #H bond donors: 9
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
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    ACD/LogD (pH 7.4):
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    ACD/KOC (pH 7.4):
    Polar Surface Area: 249 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Click to predict properties on the Chemicalize site






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