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    Phenolphthalein Glucuronide

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 15265-26-6, Phenolphthalein glucuronic acid, (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylic acid, Phenolphthalein beta-d-glucuronide, 0s390i6642, (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-(1-(4-hydroxyphenyl)-3-oxo-1,3-dihydroisobenzofuran-1-yl)phenoxy)tetrahydro-2h-pyran-2-carboxylic acid
    Molecular Formula
    C26H22O10
    Molecular Weight
    494.4  g/mol
    InChI Key
    FXJYOZKDDSONLX-XADSOVDISA-N
    FDA UNII
    0S390I6642
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26?/m0/s1
    2.1.3 InChI Key
    FXJYOZKDDSONLX-XADSOVDISA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
    2.1.5 Isomeric SMILES
    C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    0S390I6642
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Phenolphthalein Glucuronide Sodium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 15265-26-6

    2. Phenolphthalein Glucuronic Acid

    3. (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylic Acid

    4. Phenolphthalein Beta-d-glucuronide

    5. 0s390i6642

    6. (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-(1-(4-hydroxyphenyl)-3-oxo-1,3-dihydroisobenzofuran-1-yl)phenoxy)tetrahydro-2h-pyran-2-carboxylic Acid

    7. Unii-0s390i6642

    8. Phenolphthalein-b-d-glucuronide

    9. Schembl2246058

    10. Phenolphthalein-beta-d-glucuronide

    11. Phenolphthaleinglucuronicacid

    12. Phenolphthalein Monoglucuronide

    13. Phenolphthalein- Beta -d-glucuronic Acid

    14. Phenolphthalein .beta.-d-glucuronide

    15. Phenolphthalein Beta-d-glucuronide, >=98% (tlc)

    16. Q27237164

    17. Phenolphthalein Beta-d-glucuronide, Beta-glucuronidase Substrate

    18. .beta.-d-glucopyranosiduronic Acid, 4-(1,3-dihydro-1-(4-hydroxyphenyl)-3-oxo-1-isobenzofuranyl)phenyl

    19. Beta-d-glucopyranosiduronic Acid, 4-(1,3-dihydro-1-(4-hydroxyphenyl)-3-oxo-1-isobenzofuranyl)phenyl

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 494.4 g/mol
    Molecular Formula C26H22O10
    XLogP32.3
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count5
    Exact Mass494.12129689 g/mol
    Monoisotopic Mass494.12129689 g/mol
    Topological Polar Surface Area163 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity805
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1