Apiin

Synopsis, Chemistry

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Also known as: 26544-34-3, Apigenin-7-apioglucoside, Apioside, 6qu3eze37u, Chebi:15932, Apigenin 7-o-[beta-d-apiosyl-(1->2)-beta-d-glucoside]

Molecular Formula

C₂₆H₂₈O₁₄

Molecular Weight

564.5 g/mol

InChI Key

NTDLXWMIWOECHG-YRCFQSNFSA-N

FDA UNII

6QU3EZE37U

apiin is a natural product found in Crotalaria micans, Limonium axillare, and other organisms with data available.

1 2D Structure

Apiin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

2.1.2 InChI

InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

2.1.3 InChI Key

NTDLXWMIWOECHG-YRCFQSNFSA-N

2.1.4 Canonical SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

2.1.5 Isomeric SMILES

C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

2.2 Other Identifiers

2.2.1 UNII

6QU3EZE37U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6''-acetylapiin

2.3.2 Depositor-Supplied Synonyms

1. 26544-34-3

2. Apigenin-7-apioglucoside

3. Apioside

4. 6qu3eze37u

5. Chebi:15932

6. Apigenin 7-o-[beta-d-apiosyl-(1->2)-beta-d-glucoside]

7. 7-(((2s,3r,4s,5s,6r)-3-(((2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one

8. 7-((2-o-beta-d-apiofuranosyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyranone

9. 7-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

10. 5,7,4'-trihydroxyflavone 7-o-[beta-d-apiosyl-(1->2)-beta-d-glucoside]

11. 7-o-(beta-d-apiofuranosyl-1,2-beta-d-glucosyl)-5,7,4'-trihydroxyflavone

12. 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl 2-o-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-d-glucopyranoside

13. 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl 3-c-(hydroxymethyl)-beta-d-glycero-tetrofuranosyl-(1->2)-beta-d-glucopyranoside

14. 7-[(2-o-d-apio-beta-d-furanosyl-beta-d-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4h-1-benzopyran-4-one

15. Unii-6qu3eze37u

16. Einecs 247-780-0

17. Spectrum_000204

18. Specplus_000939

19. Apiin (11)

20. Spectrum2_001800

21. Spectrum3_001787

22. Spectrum4_001817

23. Spectrum5_000553

24. Apiin [mi]

25. Bspbio_003313

26. Kbiogr_002458

27. Kbioss_000684

28. Spectrum350025

29. Mls000575008

30. Divk1c_007035

31. Schembl316910

32. Spbio_001759

33. Chembl1535342

34. Kbio1_001979

35. Kbio2_000684

36. Kbio2_003252

37. Kbio2_005820

38. Kbio3_002815

39. Dtxsid90949393

40. Bdbm153268

41. Hms2209p05

42. Hy-n0577

43. Zinc3983878

44. Ccg-39950

45. Mfcd30749827

46. Akos030632988

47. Sdccgmls-0066949.p001

48. Ncgc00178147-01

49. As-74876

50. Smr000156232

51. Cs-0009113

52. N2161

53. C04858

54. Sr-01000712126

55. Q2858300

56. Sr-01000712126-2

57. Brd-k52379519-001-02-0

58. 4h-1-benzopyran-4-one, 7-[(2-o-d-apio-beta-d-furanosyl-beta-d-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-

59. 7-((2-o-.beta.-d-apiofuranosyl-.beta.-d-glucopyranosyl)oxy)-5- Hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyranone

60. 7-((2-o-d-apio-.beta.-d-furanosyl-.beta.-d-glucopyranosyl)oxy)- 5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

61. 7-((2-o-d-apio-beta-d-furanosyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

62. 7-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₈O₁₄
Molecular Weight	564.5 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	564.14790556 g/mol
Monoisotopic Mass	564.14790556 g/mol
Topological Polar Surface Area	225 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	923
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1