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    4'-Galactooligosaccharide

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    PharmaCompass
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    2D Structure
    Also known as: Galactooligosaccharide, B8cw1b3f6r, (2r,3r,4r,5r)-4-[(2s,3r,4r,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal, Mucotriose, 4'-galacto-oligosaccharide, Unii-b8cw1b3f6r
    Molecular Formula
    C18H32O16
    Molecular Weight
    504.4  g/mol
    InChI Key
    RXVWSYJTUUKTEA-DSOVBJLESA-N
    FDA UNII
    B8CW1B3F6R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R,4R,5R)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
    2.1.2 InChI
    InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1
    2.1.3 InChI Key
    RXVWSYJTUUKTEA-DSOVBJLESA-N
    2.1.4 Canonical SMILES
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O
    2.1.5 Isomeric SMILES
    C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    B8CW1B3F6R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4'-galacto-oligosaccharide

    2. 4'-gl

    3. O-beta-d-galactopyranosyl-(1-4)-o-beta-d-galactopyranosyl-(1-4)-d-glucose

    2.3.2 Depositor-Supplied Synonyms

    1. Galactooligosaccharide

    2. B8cw1b3f6r

    3. (2r,3r,4r,5r)-4-[(2s,3r,4r,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

    4. Mucotriose

    5. 4'-galacto-oligosaccharide

    6. Unii-b8cw1b3f6r

    7. Schembl12362685

    8. Dtxsid60276547

    9. D-glucose, O-beta-d-galactopyranosyl-(1-4)-o-beta-d-galactopyranosyl-(1-4)-

    10. 4-o-(4-o-beta-d-galactopyranosyl-beta-d-galactopyranosyl)-d-glucose

    11. O-beta-d-galactopyranosyl-(1-4)-o-beta-d-galactopyranosyl-(1-4)-d-glucose

    12. D-glucose, O-.beta.-d-galactopyranosyl-(1->4)-o-.beta.-d-galactopyranosyl-(1->4)-

    13. O-.beta.-d-galactopyranosyl-(1->4)-o-.beta.-d-galactopyranosyl-(1->4)-d-glucose

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 504.4 g/mol
    Molecular Formula C18H32O16
    XLogP3-7.2
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count11
    Exact Mass504.16903493 g/mol
    Monoisotopic Mass504.16903493 g/mol
    Topological Polar Surface Area277 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity625
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1