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    Robinin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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

    2D Structure

    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