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Home> Encyclopedia >Herbal Extract>Pharmaceutical Intermediates>Organic Intermediates
quercetin-3-O-sophoroside structure
quercetin-3-O-sophoroside structure

quercetin-3-O-sophoroside

Iupac Name:3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CAS No.: 18609-17-1
Molecular Weight:626.5169
Modify Date.: 2022-10-26 00:06
1. Names and Identifiers
1.1 Name
quercetin-3-O-sophoroside
1.2 Synonyms

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)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-Β-D-glucopyranosyl-Β-D-glucopyranoside 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 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- Baimaside Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-(2-O-β-D-glucopyranosyl-β-D-glucopyranoside) Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-β-D-sophoroside Q 6 Quercetin 3-O-(2-O-β-D-glucopyranosyl)-β-D-glucopyranoside quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside Quercetin 3-O-sophoroside Quercetin 3-O-β-D-glucopyranosyl(1→2)-β-D-glucopyranoside Quercetin 3-O-Β-D-glucosyl-(1->2)-Β-D-glucoside Quercetin 3-β-D-sophoroside Quercetin 3-β-sophoroside Quercetin-3-O-β-D-glucosyl-(2→1)-β-D-glucoside QUOSP

1.3 CAS No.
18609-17-1
1.4 CID
5282166
1.5 EINECS(EC#)
300-008-7
1.6 Molecular Formula
C27H30O17 (isomer)
1.7 Inchi
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
1.8 InChkey
RDUAJIJVNHKTQC-UJECXLDQSA-N
1.9 Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
1.10 Isomers Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
2. Properties
2.1 Density
1.89
2.1 Melting point
198-200℃
2.1 Boiling point
1037.2°Cat760mmHg
2.1 Refractive index
1.785
2.1 Flash Point
341.8°C
2.1 Precise Quality
626.14800
2.1 PSA
289.66000
2.1 logP
-2.71470
2.1 Solubility
Very 微溶 (0.49 g/L) (25 oC),
2.2 Color/Form
Yellow powder
2.3 pKa
6.17±0.40(Predicted)
3. Use and Manufacturing
3.1 Definition
ChEBI: A quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. quercetin-3-O-sophorosideSupplier
4. Other Information
4.0 Definition
ChEBI: A quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage.
5. Computational chemical data
  • Molecular Weight: 626.5169g/mol
  • Molecular Formula: C27H30O17
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.2
  • Exact Mass: 626.14829948
  • Monoisotopic Mass: 626.14829948
  • Complexity: 1040
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 11
  • Hydrogen Bond Acceptor Count: 17
  • Topological Polar Surface Area: 286
  • Heavy Atom Count: 44
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==
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