
 Morphine-3-glucuronide

 60 65  0  0  0  0  0  0  0  0999 V2000
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    2.3522   -1.8106    1.3129 N   0  0  0  0  0
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    1.5021   -1.0666    2.2859 C   0  0  0  0  0
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    2.2700    1.3765    1.1657 C   0  0  0  0  0
    2.8146    2.5667    0.7195 C   0  0  0  0  0
    2.2473    3.2628   -0.3321 C   0  0  0  0  0
    1.0432    2.7522   -0.8473 C   0  0  0  0  0
    0.4325    1.6000   -0.3009 C   0  0  0  0  0
    2.9081    4.3720   -0.7719 O   0  0  0  0  0
    2.3278    5.1104   -1.8562 C   0  0  0  0  0
    3.0339    6.4761   -1.9973 C   0  0  0  0  0
    4.4857    6.2726   -2.4467 C   0  0  0  0  0
    4.5320    5.4339   -3.7269 C   0  0  0  0  0
    3.7432    4.1300   -3.5108 C   0  0  0  0  0
    2.3964    4.3940   -3.1030 O   0  0  0  0  0
    3.7506    3.3162   -4.7939 C   0  0  0  0  0
    3.9229    3.7521   -5.9240 O   0  0  0  0  0
    3.5425    1.9990   -4.5911 O   0  0  0  0  0
    3.9656    6.2586   -4.7698 O   0  0  0  0  0
    5.0720    7.5648   -2.6906 O   0  0  0  0  0
    3.0033    7.2407   -0.7851 O   0  0  0  0  0
    3.8976    2.9402    1.4939 O   0  0  0  0  0
    3.7506    2.0880    2.6979 C   0  0  0  0  0
    2.8593    2.8387    3.7352 C   0  0  0  0  0
    1.8321    2.0082    4.4503 C   0  0  0  0  0
    1.5737    0.7154    4.1962 C   0  0  0  0  0
    3.6899    3.4220    4.7434 O   0  0  0  0  0
    2.1713   -3.7732    2.1067 H   0  0  0  0  0
    2.5211   -3.6856    0.3661 H   0  0  0  0  0
    0.9090   -3.3052    0.9453 H   0  0  0  0  0
    4.3413   -2.1296    0.6913 H   0  0  0  0  0
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    0.9771   -1.7695    2.9469 H   0  0  0  0  0
   -0.0333   -0.9564    0.7139 H   0  0  0  0  0
   -0.3429    0.0837    2.1048 H   0  0  0  0  0
    0.5304    3.2357   -1.6735 H   0  0  0  0  0
   -0.5246    1.2662   -0.6953 H   0  0  0  0  0
    1.2755    5.3199   -1.6270 H   0  0  0  0  0
    2.5055    7.0747   -2.7496 H   0  0  0  0  0
    5.0722    5.8046   -1.6483 H   0  0  0  0  0
    5.5697    5.2358   -4.0187 H   0  0  0  0  0
    4.2537    3.5280   -2.7478 H   0  0  0  0  0
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    3.9190    5.7052   -5.5799 H   0  0  0  0  0
    4.7802    7.8066   -3.5957 H   0  0  0  0  0
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    4.7577    1.9470    3.1091 H   0  0  0  0  0
    2.3311    3.6731    3.2577 H   0  0  0  0  0
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    0.8200    0.1987    4.7864 H   0  0  0  0  0
    4.2182    4.1052    4.2936 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Morphine-3-glucuronide

>  <PubChem CID>
5484731

>  <Formula>
C23H27NO9

>  <Molecular Weight>
461.467000

>  <IUPAC Name>
(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

>  <XlogP>
-3.000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(C=C4)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](C=C4)O

>  <InChI Std. ID>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1

>  <InChI Key>
WAEXKFONHRHFBZ-ZXDZBKESSA-N

