ChemSpider 2D Image | Quercetin 3-O-sophoroside | C27H30O17

Quercetin 3-O-sophoroside

  • Molecular FormulaC27H30O17
  • Average mass626.517 Da
  • Monoisotopic mass626.148315 Da
  • ChemSpider ID4445362

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

18609-17-1 [RN]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-2-O-β-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-O-β-D-Glucopyranosyl-β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-((2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy)-5,7-dihydroxy-
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy- [ACD/Index Name]
Quercetin 3-O-sophoroside
Quercetin 3-O-β-D-glucosyl-(1->2)-β-D-glucoside
Quercetin 3-β-D-sophoroside
-<i>D</i&gt;-glucosyl-(1->2)-&β
More...

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

C12667 [DBID]
  • Miscellaneous

    • Chemical Class:

      A quercetin <element>O</element>-glucoside that is quercetin attached to a <stereo>beta</stereo>-<stereo>D</stereo>-sophorosyl residue at position 3 via a glycosidic linkage. ChEBI CHEBI:32082
      A quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32082, CHEBI:32082

    • Compound Source:

      Arabidopsis halleri PlantCyc CPD-14849
      Arabidopsis lyrata PlantCyc CPD-14849
      Arabidopsis thaliana col PlantCyc CPD-14849
      Boechera stricta PlantCyc CPD-14849
      Brassica napus PlantCyc CPD-14849
      Brassica oleracea var. capitata PlantCyc CPD-14849
      Brassica oleracea var. oleracea PlantCyc CPD-14849
      Brassica rapa FPsc PlantCyc CPD-14849
      Brassica rapa subsp. pekinensis PlantCyc CPD-14849
      Capsella grandiflora PlantCyc CPD-14849
      Capsella rubella PlantCyc CPD-14849
      Catharanthus roseus PlantCyc CPD-14849
      Eutrema salsugineum PlantCyc CPD-14849
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1016/0031-9422(90)85187-K]
      Linum usitatissimum PlantCyc CPD-14849
      Pterogyne nitens (Fabaceae) Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1016/0031-9422(90)85187-K]
      quercetin glycoside biosynthesis (Arabidopsis) PlantCyc CPD-14849
      quercetin triglucoside biosynthesis PlantCyc CPD-14849
      Thellungiella parvula PlantCyc CPD-14849

    • Bio Activity:

      quercetin 3-O-sophoroside + UDP-beta-L-rhamnose -> quercetin 3-O-rhamnosyl(1->2)glucoside-7-O-rhamnoside + UDP + H+ PlantCyc CPD-14849
      quercetin-3-glucoside + UDP-alpha-D-glucose -> quercetin 3-O-sophoroside + UDP PlantCyc CPD-14849
      UDP-alpha-D-glucose + quercetin 3-O-sophoroside + quercetin 3-O-sophoroside + UDP-alpha-D-glucose -> UDP + quercetin 3-O-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside + UDP + H+ + H+ PlantCyc CPD-14849

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1037.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.9±3.0 kJ/mol
Flash Point: 341.9±27.8 °C
Index of Refraction: 1.785
Molar Refractivity: 139.7±0.4 cm3
#H bond acceptors: 17
#H bond donors: 11
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.05
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 286 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 137.6±5.0 dyne/cm
Molar Volume: 331.4±5.0 cm3

Click to predict properties on the Chemicalize site


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