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Chemistry

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Also known as: 301-19-9, Nsc 9222, Kaempferol-3-o-gal-rham-7-o-rham, Einecs 206-113-3, Kaempferol-3-o-robinoside-7-o-rhamnoside, 75rt1vgm60
Molecular Formula
C33H40O19
Molecular Weight
740.7  g/mol
InChI Key
PEFASEPMJYRQBW-HKWQTAEVSA-N
FDA UNII
75RT1VGM60

Robinin
robinin is a natural product found in Aconitum anthora, Astragalus aegobromus, and other organisms with data available.
1 2D Structure

Robinin

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
2.1.2 InChI
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
2.1.3 InChI Key
PEFASEPMJYRQBW-HKWQTAEVSA-N
2.1.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
2.1.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
2.2 Other Identifiers
2.2.1 UNII
75RT1VGM60
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 301-19-9

2. Nsc 9222

3. Kaempferol-3-o-gal-rham-7-o-rham

4. Einecs 206-113-3

5. Kaempferol-3-o-robinoside-7-o-rhamnoside

6. 75rt1vgm60

7. 3-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranosyl)oxy)-7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

8. 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

9. Unii-75rt1vgm60

10. Nsc-9222

11. Specplus_000819

12. Robinin [mi]

13. Divk1c_006915

14. Schembl241939

15. Chebi:8878

16. Megxp0_001943

17. Kbio1_001859

18. Robinin, >=90.0% (hplc)

19. Hy-n1346

20. Mfcd00016940

21. Zinc85643559

22. Akos032948817

23. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranosyl)oxy)-7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-

24. 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

25. Ac-36973

26. Kaempherol-3-o-robinoside-7-o-rhamnoside

27. Cs-0016754

28. Q7352943

29. Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside

30. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-galactopyranosyl)oxy)-7-((6-deoxy-.alpha.-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl

31. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-galactopyranosyl)oxy)-7-((6-deoxy-.alpha.-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-

32. 7-[(6-deoxy-alpha-l-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-3-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranoside

33. Kaempferol 3-o-.alpha.-l-rhamnopyranosyl-(1->6)-.beta.-d-galactopyranosyl 7-o-.alpha.-l-rhamnopyranoside

2.4 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 740.7 g/mol
Molecular Formula C33H40O19
XLogP3-2.2
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Exact Mass740.21637904 g/mol
Monoisotopic Mass740.21637904 g/mol
Topological Polar Surface Area304 Ų
Heavy Atom Count52
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

REF. STANDARDS & IMPURITIES

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