ChemSpider 2D Image | dopaxanthin | C18H18N2O8

dopaxanthin

  • Molecular FormulaC18H18N2O8
  • Average mass390.344 Da
  • Monoisotopic mass390.106323 Da
  • ChemSpider ID30776604

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4E)-4-[(2Z)-2-{[(1S)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethyliden]-1,2,3,4-tetrahydro-2,6-pyridindicarbonsäure [German] [ACD/IUPAC Name]
(2S,4E)-4-[(2Z)-2-{[(1S)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid [ACD/IUPAC Name]
2,6-Pyridinedicarboxylic acid, 4-[(2Z)-2-[[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino]ethylidene]-1,2,3,4-tetrahydro-, (2S,4E)- [ACD/Index Name]
Acide (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphényl)éthyl]imino}éthylidène]-1,2,3,4-tétrahydro-2,6-pyridinedicarboxylique [French] [ACD/IUPAC Name]
dopaxanthin
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
3-Dihydropyridine-2,6-dicarboxylic acid
71199-31-0 [RN]

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

  • Miscellaneous

    • Compound Source:

      betaxanthin biosynthesis (via dopaxanthin) PlantCyc CPD-8671
      Linum usitatissimum PlantCyc CPD-8671

    • Bio Activity:

      2 dopaxanthin + oxygen -> 2 dopaxanthin quinone + 2 H2O PlantCyc CPD-8671
      L-dopa + betalamate -> dopaxanthin + H+ + H2O PlantCyc CPD-8671
      portulacaxanthin II + L-ascorbate + H+ + oxygen -> dopaxanthin + L-dehydro-ascorbate + H2O PlantCyc CPD-8671

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 739.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 401.2±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 93.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -4.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 252.9±7.0 cm3

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