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Chemistry

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Also known as: 20229-56-5, Spiraein, Spiraeosid, Quercetin 4'-o-glucoside, Quercetin 4'-glucoside, Quercetin-4'-glucoside

Molecular Formula

C₂₁H₂₀O₁₂

Molecular Weight

464.4 g/mol

InChI Key

OIUBYZLTFSLSBY-HMGRVEAOSA-N

FDA UNII

K2B74751XI

spiraeoside is a natural product found in Geranium robertianum, Gerbera jamesonii, and other organisms with data available.

1 2D Structure

Spiraeoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

2.1.2 InChI

InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

2.1.3 InChI Key

OIUBYZLTFSLSBY-HMGRVEAOSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

K2B74751XI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Quercetin-4'-glucoside

2.3.2 Depositor-Supplied Synonyms

1. 20229-56-5

2. Spiraein

3. Spiraeosid

4. Quercetin 4'-o-glucoside

5. Quercetin 4'-glucoside

6. Quercetin-4'-glucoside

7. Chembl402947

8. Chebi:75839

9. K2b74751xi

10. Quercetin 4'-o-beta-d-glucopyranoside

11. 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

12. Spiraein (acacia)

13. Spireoside

14. Quercetin 4'-o-beta-d-glucoside

15. Einecs 243-614-6

16. Quercetin 4'-b-d-glucoside

17. Unii-k2b74751xi

18. 4h-1-benzopyran-4-one, 2-(4-(.beta.-d-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-

19. 4h-1-benzopyran-4-one, 2-[4-(.beta.-d-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-

20. Spiraeoside [inci]

21. 2-(4-(beta-d-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one

22. Spiraeoside [who-dd]

23. Spireoside (6ci,7ci,8ci)

24. Schembl1155660

25. Spiraeoside, Analytical Standard

26. Dtxsid00174078

27. Quercetin 4'-monoglucoside

28. Hy-n8253

29. Zinc4349687

30. Bdbm50362884

31. Mfcd00221723

32. 4h-1-benzopyran-4-one, 2-(4-(beta-d-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-

33. Luteolin 4'-.beta.-d-glucoside

34. Ncgc00163625-01

35. Cs-0141978

36. Quercetin 4'-.beta.-d-glucopyranoside

37. D85150

38. 229s565

39. J-013135

40. Q7577713

41. Spiraeoside (constituent Of Hawthorn Leaf With Flower) [dsc]

42. 2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenyl Beta-d-glucopyranoside

43. 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₁₂
Molecular Weight	464.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	464.09547607 g/mol
Monoisotopic Mass	464.09547607 g/mol
Topological Polar Surface Area	207 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	758
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1