
 Codeine-6-glucuronide

 63 68  0  0  0  0  0  0  0  0999 V2000
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    1.8745    1.0410    2.0562 O   0  0  0  0  0
    2.0257    0.4173    3.3404 C   0  0  0  0  0
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    5.0532    2.0085    4.7880 C   0  0  0  0  0
    5.8114    1.5877    5.6483 O   0  0  0  0  0
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    4.6817   -0.9198    4.9916 O   0  0  0  0  0
    4.4927   -2.3431    2.5003 O   0  0  0  0  0
    1.7661   -1.6718    2.0478 O   0  0  0  0  0
   -2.6383   -0.5732   -1.9347 H   0  0  0  0  0
   -2.7113    0.2140   -3.5261 H   0  0  0  0  0
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   -3.5214    3.2447    0.4284 H   0  0  0  0  0
   -1.5268    7.6577    0.0750 H   0  0  0  0  0
   -3.2355    5.9688   -0.4183 H   0  0  0  0  0
    1.9700    8.9097    0.2565 H   0  0  0  0  0
    0.2300    8.9900    0.5439 H   0  0  0  0  0
    0.8750    8.3499   -1.0156 H   0  0  0  0  0
    2.1921    2.3986    0.1306 H   0  0  0  0  0
    1.8276    3.0156    2.7218 H   0  0  0  0  0
   -0.3100    2.3684    3.6675 H   0  0  0  0  0
   -2.1769    1.6897    2.2583 H   0  0  0  0  0
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    2.4048   -1.6341    3.9933 H   0  0  0  0  0
    4.1079   -0.5269    1.6943 H   0  0  0  0  0
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    5.3907    3.7510    5.3433 H   0  0  0  0  0
    5.2613   -0.4531    5.6270 H   0  0  0  0  0
    3.7359   -2.8662    2.1710 H   0  0  0  0  0
    1.5553   -0.9668    1.4037 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Codeine-6-glucuronide

>  <PubChem CID>
5489029

>  <Formula>
C24H29NO9

>  <Molecular Weight>
475.494000

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

>  <XlogP>
-2.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

>  <InChI Key>
CRWVOYRJXPDBPM-HSCJLHHPSA-N

