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    Technical details about MolPort-000-882-121, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-000-882-121

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 522-12-3, Quercetin 3-rhamnoside, Quercitroside, Quercetin 3-o-rhamnoside, Quercetrin, Quercimelin
    Molecular Formula
    C21H20O11
    Molecular Weight
    448.4  g/mol
    InChI Key
    OXGUCUVFOIWWQJ-HQBVPOQASA-N
    FDA UNII
    2Y8906LC5P
    quercitrin is a natural product found in Xylopia emarginata, Lotus ucrainicus, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
    2.1.2 InChI
    InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
    2.1.3 InChI Key
    OXGUCUVFOIWWQJ-HQBVPOQASA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2Y8906LC5P
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Quercetin 3-o-alpha-l-rhamnopyranoside

    2. Quercetin 3-o-alpha-l-rhamnoside

    3. Quercetin 3-o-alpha-rhamnopyranoside

    4. Quercetin 3-o-l-rhamnoside

    5. Quercetin 3-o-rhamnopyranoside

    6. Quercetin 3-o-rhamnoside

    7. Quercetin 3-rhamnopyranoside

    8. Quercetin 3-rhamnoside

    9. Quercetin-3-l-rhamnoside

    10. Quercetin-3-o-alpha-rhamnoside

    11. Quercetrin

    12. Quercimelin

    13. Quercitroside

    14. Thujin

    2.3.2 Depositor-Supplied Synonyms

    1. 522-12-3

    2. Quercetin 3-rhamnoside

    3. Quercitroside

    4. Quercetin 3-o-rhamnoside

    5. Quercetrin

    6. Quercimelin

    7. Thujin

    8. Quercetin 3-l-rhamnoside

    9. Quercetin-3-l-rhamnoside

    10. Quercitronic Acid

    11. Quercetin-3-rhamnoside

    12. Quercetin 3-o-alpha-l-rhamnoside

    13. Quercetin 3-o-l-rhamnoside

    14. Quercetin 3-o-rhamnopyranoside

    15. Chebi:17558

    16. C.i. 75720

    17. Quercetin 3-o-alpha-rhamnopyranoside

    18. 3,3',4',5,7-pentahydroxyflavone-3-l-rhamnoside

    19. Nsc9221

    20. Quercetin, 3-(6-deoxy-alpha-l-mannopyranoside)

    21. 2y8906lc5p

    22. Mannopyranoside, Quercetin-3 6-deoxy-, Alpha-l-

    23. Usaf Cf-2

    24. Mfcd00016932

    25. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4h-chromen-4-one

    26. Rhamnosyl-3-quercitin

    27. Quercitin-3-rhamnoside

    28. Luteolin 6-deoxy-alpha-l-mannopyranoside

    29. Rhamnoside, Quercetin-3

    30. Quercetin-3-o-rhamnoside

    31. Quercetin 3-o-alpha-l-rhamnopyranoside

    32. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 6-deoxy-alpha-l-mannopyranoside

    33. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

    34. 4h-1-benzopyran-4-one, 3-((6-deoxy-.alpha.-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

    35. Quercetrin-3-o-rham

    36. Chembl82242

    37. Nsc-9221

    38. Unii-2y8906lc5p

    39. Quercetin 3-o-.alpha.-l-rhamnoside

    40. Hsdb 4339

    41. 4gue

    42. Nci-c60102

    43. Quercitroside,(s)

    44. 4h-1-benzopyran-4-one, 3-[(6-deoxy-.alpha.-l-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

    45. Qct

    46. Quercetin 3-rhamnopyranoside

    47. Einecs 208-322-5

    48. 3-rhamnosyl Quercetin

    49. Brn 0068135

    50. 5,7-dihydroxy-3-

    51. Ci 75720

    52. Quercitrin [mi]

    53. Ai3-36095

    54. Quercitrin [hsdb]

    55. Bidd:pxr0076

    56. 2-(3,4-dihydroxyphenyl)-

    57. 5-18-05-00514 (beilstein Handbook Reference)

    58. Mls002472998

    59. 3-o-rhamnosylquercetin

    60. Schembl147092

    61. Flavone, 3,3',4',5,7-pentahydroxy-, 3-rhamnoside

    62. Megxp0_000185

    63. Acon1_000189

    64. Bdbm84978

    65. Cid_5280459

    66. 5-trihydroxy-6-methyltetrahydro-

    67. Dtxsid50200230

    68. Hms2219d24

    69. Hy-n0418

    70. Zinc4175638

    71. Bdbm50056315

    72. S3824

    73. Akos000278033

    74. Flavone, 3,3',4',5,7-pentahydroxy-, 3-(6-deoxy-alpha-l-mannopyranoside)

    75. Ccg-269215

    76. Cs-5408

    77. Smp1_000253

    78. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

    79. 3-((6-deoxy-alpha-l-mannopyranosyl)-oxy)-2-(3,4-dihydr Oxyphenyl)-5,7-dihydroxy-4h-1-benzopyran-4-one

    80. 4h-1-benzopyran-4-one, 3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

    81. Ac-20295

    82. Ac-34266

    83. Bs-16996

    84. Quercetin-3-o-.alpha.-rhamnoside

    85. Smr001397103

    86. Wa 17779

    87. N1840

    88. 3-o-.alpha.-l-rhamnopyranosylquercetin

    89. C01750

    90. Quercetin 3-o-.alpha.-rhamnopyranoside

    91. Quercetin 3-o-.alpha.-l-rhamnopyranoside

    92. ((2s,3r,4r,5r,6s)-3,4,

    93. 522q123

    94. Q-100588

    95. Q-100945

    96. Q1649777

    97. Quercitrin, Primary Pharmaceutical Reference Standard

    98. Brd-k98601533-001-01-7

    99. Flavone, 3,3',4',5, 7-pentahydroxy-, 3-rhamnoside

    100. 5,7,3',4'-tetrahydroxyflavonol 3-o-rhamnoside

    101. 3,3',4',5,7-pentahydroxyflavone 3-l-rhamnoside

    102. 3-o-a-l-rhamnopyranosyloxy-3',4',5,7-tetrahydroxyflavone

    103. Quercitrin (quercetin-3-o- Rhamnoside) (constituent Of Ginkgo) [dsc]

    104. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)-4h-chromen-4-one

    105. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4h-chromen-4-one

    106. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 6-deoxy-.alpha.-l-mannopyranoside

    107. 3-((6-deoxy-.alpha.-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-1-benzopyran-4-one

    108. 3-((6-deoxy-alpha-l-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-1-benzopyran-4-one

    109. 3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-benzopyran-4-one

    110. 3-[(6-deoxy-a-l-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-benzopyran-4-one

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 448.4 g/mol
    Molecular Formula C21H20O11
    XLogP30.9
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count3
    Exact Mass448.10056145 g/mol
    Monoisotopic Mass448.10056145 g/mol
    Topological Polar Surface Area186 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity741
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    YIELDS QUERCETIN IN ASPERGILLUS; WESTLAKE DWS, CAN J MICROBIOL 9: 211 (1963); YIELDS QUERCITRIN QUINONE PROBABLY IN POLYPORUS; PICKARD MA & WESTLAKE DWS, CAN J BIOCHEM 48: 1351 (1970). /FROM TABLE/

    Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. Q-2

    Quercitrin has known human metabolites that include L-Rhamnose, Quercetin, and alpha-L-Rhamnose.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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