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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:58:03 UTC

Update Date

2021-09-14 15:46:19 UTC

HMDB ID

HMDB0060763

Secondary Accession Numbers

HMDB60763

Metabolite Identification

Common Name

4-Hydroxy duloxetine glucuronide

Description

4-Hydroxy duloxetine glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-Hydroxy duloxetine glucuronide is a metabolite of duloxetine. 4-Hydroxy duloxetine glucuronide is a very strong basic compound (based on its pKa). It is effective for major depressive disorder and generalized anxiety disorder (GAD). Duloxetine (sold under the brand names Cymbalta, Ariclaim, Xeristar, Yentreve, Duzela) is a serotonin-norepinephrine reuptake inhibitor (SNRI) manufactured and marketed by Eli Lilly.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 07041311582D          

 34 37  0  0  0  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  6  0  0  0
 24 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25 11  1  0  0  0  0
 19 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  1  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 17 31  1  1  0  0  0
 32 16  1  0  0  0  0
 24 32  1  6  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34 12  1  0  0  0  0
 34 18  1  0  0  0  0
M  END

HMDB0060763
     RDKit          3D
4-Hydroxy duloxetine glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.2512    2.2836   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162    1.5462   -1.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    0.7067   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -0.0152   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.9346   -1.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7188   -0.2880   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.2349   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.8690   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.7790   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -0.0460   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.0264   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.2002    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7871   -0.9470    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -0.5861    1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8640   -1.6695    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9016   -1.4960    1.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -2.7939    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132    0.7575    1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1748    1.6120    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.4061   -0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0902    1.4084   -1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    0.8761   -0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0361    1.8226   -1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.5787    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.3218    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    1.9648    2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.8788    2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.1378    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.4985    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.9727   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.2621   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -4.0183   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -3.4386    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -1.8549    1.0404 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    3.3480   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    2.2435   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    1.8241   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    0.9352   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -0.0024   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    1.3892   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.6507   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.6838   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -1.4754   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -1.4575   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.3026   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936    0.8478    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -0.6310    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.7706   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5331    0.6347    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127    1.0222    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    2.5023   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.9916   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    0.0877   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.3212   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    1.4116    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    2.5505    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    2.3821    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    1.0484    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -3.6376   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -5.0803   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633   -3.9171    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29  7  1  0
 34 30  1  0
 22 12  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  6
  8 44  1  0
  9 45  1  0
 12 46  1  1
 14 47  1  1
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
M  END

  Mrv0541 07041311582D          

 34 37  0  0  0  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
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 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
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 17 10  1  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
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 25  1  1  0  0  0  0
 25 11  1  0  0  0  0
 19 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  1  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 17 31  1  1  0  0  0
 32 16  1  0  0  0  0
 24 32  1  6  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34 12  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060763

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
OBIZFSZXDHWUJZ-ANUWOGMRSA-N

> <FORMULA>
C24H27NO8S

> <MOLECULAR_WEIGHT>
489.538

> <EXACT_MASS>
489.145737535

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.807446363816965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
-0.5255602732517914

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218002309749233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0345332191545693

> <JCHEM_PKA_STRONGEST_BASIC>
9.70124954209059

> <JCHEM_POLAR_SURFACE_AREA>
137.70999999999998

> <JCHEM_REFRACTIVITY>
121.72659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060763
     RDKit          3D
4-Hydroxy duloxetine glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.2512    2.2836   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162    1.5462   -1.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    0.7067   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -0.0152   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.9346   -1.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7188   -0.2880   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.2349   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.8690   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.7790   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -0.0460   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.0264   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.2002    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7871   -0.9470    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -0.5861    1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8640   -1.6695    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9016   -1.4960    1.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -2.7939    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132    0.7575    1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1748    1.6120    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.4061   -0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0902    1.4084   -1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    0.8761   -0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0361    1.8226   -1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.5787    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.3218    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    1.9648    2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.8788    2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.1378    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.4985    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.9727   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.2621   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -4.0183   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -3.4386    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -1.8549    1.0404 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    3.3480   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    2.2435   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    1.8241   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    0.9352   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -0.0024   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    1.3892   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.6507   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.6838   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -1.4754   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -1.4575   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.3026   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936    0.8478    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -0.6310    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.7706   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5331    0.6347    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127    1.0222    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    2.5023   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.9916   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    0.0877   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.3212   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    1.4116    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    2.5505    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    2.3821    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    1.0484    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -3.6376   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -5.0803   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633   -3.9171    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29  7  1  0
 34 30  1  0
 22 12  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  6
  8 44  1  0
  9 45  1  0
 12 46  1  1
 14 47  1  1
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   2.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.246   0.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770   2.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       1.246   0.905   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    7   12                                                       
CONECT    5    2   13                                                       
CONECT    6    3   14                                                       
CONECT    7    4   18                                                       
CONECT    8    9   15                                                       
CONECT    9    8   16                                                       
CONECT   10   11   17                                                       
CONECT   11   10   25                                                       
CONECT   12    4   34                                                       
CONECT   13    5   14   15                                                  
CONECT   14    6   13   16                                                  
CONECT   15    8   13   31                                                  
CONECT   16    9   14   32                                                  
CONECT   17   10   18   31                                                  
CONECT   18    7   17   34                                                  
CONECT   19   20   21   26                                                  
CONECT   20   19   22   27                                                  
CONECT   21   19   24   28                                                  
CONECT   22   20   23   33                                                  
CONECT   23   22   29   30                                                  
CONECT   24   21   32   33                                                  
CONECT   25    1   11                                                       
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   23                                                            
CONECT   30   23                                                            
CONECT   31   15   17                                                       
CONECT   32   16   24                                                       
CONECT   33   22   24                                                       
CONECT   34   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0060763
HETATM    1  C1  UNL     1       7.251   2.284  -1.030  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.316   1.546  -1.833  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.452   0.707  -1.005  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.521  -0.015  -1.923  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.547  -0.935  -1.224  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.719  -0.288  -0.326  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.360  -0.235  -0.272  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.543  -0.869  -1.178  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.818  -0.779  -1.072  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.471  -0.046  -0.050  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.745  -0.026  -0.042  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.972   0.200   0.258  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.787  -0.947   0.499  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.823  -0.586   1.298  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.864  -1.670   1.218  1.00  0.00           C  
HETATM   16  O4  UNL     1      -7.902  -1.496   1.904  1.00  0.00           O  
HETATM   17  O5  UNL     1      -6.727  -2.794   0.456  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.413   0.757   1.047  1.00  0.00           C  
HETATM   19  O6  UNL     1      -6.175   1.612   2.145  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.027   1.406  -0.232  1.00  0.00           C  
HETATM   21  O7  UNL     1      -7.090   1.408  -1.164  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.806   0.876  -0.882  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.036   1.823  -1.524  1.00  0.00           O  
HETATM   24  C15 UNL     1      -0.594   0.579   0.843  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.110   1.322   1.882  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.286   1.965   2.800  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.083   1.879   2.700  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.607   1.138   1.665  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.770   0.498   0.752  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.340  -1.973  -0.467  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.592  -3.262  -0.843  1.00  0.00           C  
HETATM   32  C23 UNL     1       5.320  -4.018  -0.015  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.755  -3.439   1.147  1.00  0.00           C  
HETATM   34  S1  UNL     1       5.130  -1.855   1.040  1.00  0.00           S  
HETATM   35  H1  UNL     1       6.911   3.348  -0.972  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.269   2.243  -1.488  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.352   1.824  -0.024  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.853   0.935  -2.489  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.072  -0.002  -0.422  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.892   1.389  -0.335  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.978   0.651  -2.593  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.142  -0.684  -2.589  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.984  -1.475  -1.996  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.982  -1.457  -2.000  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.419  -1.303  -1.819  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.194   0.848   1.166  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.459  -0.631   2.367  1.00  0.00           H  
HETATM   48  H14 UNL     1      -7.076  -2.771  -0.501  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.533   0.635   1.031  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.013   1.022   2.920  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.849   2.502  -0.021  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.824   1.992  -0.857  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.084   0.088  -1.607  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.324   1.321  -2.028  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.176   1.412   1.992  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.708   2.550   3.618  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.732   2.382   3.419  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.690   1.048   1.556  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.192  -3.638  -1.810  1.00  0.00           H  
HETATM   60  H26 UNL     1       5.588  -5.080  -0.216  1.00  0.00           H  
HETATM   61  H27 UNL     1       6.363  -3.917   1.940  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   30   43
CONECT    6    7
CONECT    7    8    8   29
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   22   46
CONECT   13   14
CONECT   14   15   18   47
CONECT   15   16   16   17
CONECT   17   48
CONECT   18   19   20   49
CONECT   19   50
CONECT   20   21   22   51
CONECT   21   52
CONECT   22   23   53
CONECT   23   54
CONECT   24   25   25   29
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   57
CONECT   28   29   29   58
CONECT   30   31   31   34
CONECT   31   32   59
CONECT   32   33   33   60
CONECT   33   34   61
END

HMDB0060763
     RDKit          3D
4-Hydroxy duloxetine glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.2512    2.2836   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162    1.5462   -1.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    0.7067   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -0.0152   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.9346   -1.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7188   -0.2880   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.2349   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.8690   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.7790   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -0.0460   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.0264   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.2002    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7871   -0.9470    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -0.5861    1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8640   -1.6695    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9016   -1.4960    1.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -2.7939    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132    0.7575    1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1748    1.6120    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.4061   -0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0902    1.4084   -1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    0.8761   -0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0361    1.8226   -1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.5787    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.3218    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    1.9648    2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.8788    2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.1378    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.4985    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.9727   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.2621   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -4.0183   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -3.4386    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -1.8549    1.0404 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    3.3480   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    2.2435   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    1.8241   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    0.9352   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -0.0024   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    1.3892   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.6507   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.6838   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -1.4754   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -1.4575   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.3026   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936    0.8478    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -0.6310    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.7706   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5331    0.6347    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127    1.0222    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    2.5023   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.9916   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    0.0877   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.3212   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    1.4116    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    2.5505    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    2.3821    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    1.0484    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -3.6376   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -5.0803   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633   -3.9171    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29  7  1  0
 34 30  1  0
 22 12  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  6
  8 44  1  0
  9 45  1  0
 12 46  1  1
 14 47  1  1
 17 48  1  0
 18 49  1  6
 19 50  1  0
 20 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇NO₈S

Average Molecular Weight

489.538

Monoisotopic Molecular Weight

489.145737535

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC=CC=C12)C1=CC=CS1

InChI Identifier

InChI=1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1

InChI Key

OBIZFSZXDHWUJZ-ANUWOGMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Naphthalene
Beta-hydroxy acid
Alkyl aryl ether
Aralkylamine
Pyran
Oxane
Benzenoid
Monosaccharide
Hydroxy acid
Thiophene
Heteroaromatic compound
Amino acid
Carboxylic acid salt
Amino acid or derivatives
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Polyol
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Organic salt
Organic zwitterion
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060763)

Organ

Kidney (HMDB: HMDB0060763)
Liver (HMDB: HMDB0060763)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060763)

Cellular substructure

Cytoplasm (HMDB: HMDB0060763)

Source

Endogenous

Endogenous (HMDB: HMDB0060763)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	1.88	ALOGPS
logP	-0.53	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	121.73 m³·mol⁻¹	ChemAxon
Polarizability	49.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.223	31661259
DarkChem	[M-H]-	212.276	31661259
DeepCCS	[M-2H]-	237.36	30932474
DeepCCS	[M+Na]+	211.426	30932474
AllCCS	[M+H]+	213.5	32859911
AllCCS	[M+H-H2O]+	211.7	32859911
AllCCS	[M+NH4]+	215.2	32859911
AllCCS	[M+Na]+	215.7	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	204.2	32859911
AllCCS	[M+HCOO]-	205.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy duloxetine glucuronide	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC=CC=C12)C1=CC=CS1	4687.3	Standard polar	33892256
4-Hydroxy duloxetine glucuronide	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC=CC=C12)C1=CC=CS1	3912.7	Standard non polar	33892256
4-Hydroxy duloxetine glucuronide	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC=CC=C12)C1=CC=CS1	4051.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy duloxetine glucuronide,1TMS,isomer #1	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	3866.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TMS,isomer #2	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	3857.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TMS,isomer #3	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3857.7	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TMS,isomer #4	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	3830.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TMS,isomer #5	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4031.9	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #1	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	3834.3	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #10	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3984.6	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #2	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	3851.5	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #3	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3848.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #4	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4010.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #5	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	3835.1	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #6	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3849.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #7	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3994.5	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #8	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3828.8	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TMS,isomer #9	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4008.1	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #1	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	3860.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #10	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3990.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #2	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3862.5	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #3	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3993.6	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #4	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3870.7	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #5	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4008.9	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #6	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4011.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #7	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3858.6	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #8	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3978.7	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TMS,isomer #9	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4002.6	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,4TMS,isomer #1	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1	3898.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,4TMS,isomer #2	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3981.6	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,4TMS,isomer #3	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3995.1	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,4TMS,isomer #4	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4023.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,4TMS,isomer #5	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3980.0	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,5TMS,isomer #1	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4000.8	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,5TMS,isomer #1	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	3721.4	Standard non polar	33892256
4-Hydroxy duloxetine glucuronide,5TMS,isomer #1	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C	4336.3	Standard polar	33892256
4-Hydroxy duloxetine glucuronide,1TBDMS,isomer #1	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	4100.1	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TBDMS,isomer #2	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	4110.8	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TBDMS,isomer #3	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1	4107.8	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TBDMS,isomer #4	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	4098.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,1TBDMS,isomer #5	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4254.6	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #1	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	4266.9	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #10	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4455.0	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #2	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	4267.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #3	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1	4270.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #4	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4455.1	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #5	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	4259.7	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #6	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1	4274.0	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #7	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4456.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #8	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1	4266.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,2TBDMS,isomer #9	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4474.1	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #1	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1	4399.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #10	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4620.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #2	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1	4422.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #3	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4619.1	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #4	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1	4409.9	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #5	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4637.2	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #6	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4628.3	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #7	CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1	4396.3	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #8	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4596.4	Semi standard non polar	33892256
4-Hydroxy duloxetine glucuronide,3TBDMS,isomer #9	CN(CC[C@H](OC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=CC=CS1)[Si](C)(C)C(C)(C)C	4629.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy duloxetine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9203300000-96e3bcdf2a5a229ec19b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy duloxetine glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-014i-9412045000-8678edfcdae86c38cc12	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy duloxetine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy duloxetine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 10V, Positive-QTOF	splash10-03kc-0035900000-d6d0a354712dbb8c3228	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 20V, Positive-QTOF	splash10-03dm-4396100000-2240a8d2b123cf848602	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 40V, Positive-QTOF	splash10-115d-4971000000-58a0eb5eccc49598142f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 10V, Negative-QTOF	splash10-01p9-2215900000-4b7f4a8f9891752c4e4a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 20V, Negative-QTOF	splash10-03di-3339500000-76b4fbf919961e862ff5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 40V, Negative-QTOF	splash10-08fr-9566000000-0063f46883fefcced025	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 10V, Positive-QTOF	splash10-006x-0101900000-2bce4aee3c71e555e385	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 20V, Positive-QTOF	splash10-01vo-1302900000-09f16a4ed81656601cc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 40V, Positive-QTOF	splash10-08fv-1921100000-7a66026c8a80d67b2716	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 10V, Negative-QTOF	splash10-000i-0003900000-27a1110397f6eb3f63f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 20V, Negative-QTOF	splash10-001i-9203300000-80467d71ad75c0e17110	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy duloxetine glucuronide 40V, Negative-QTOF	splash10-0a4i-8942100000-d07f203444453f0f04fd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

29981512

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Hydroxy duloxetine glucuronide (HMDB0060763)

MOL for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

3D MOL for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

3D SDF for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

3D-SDF for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

PDB for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

3D PDB for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

SMILES for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

INCHI for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

Structure for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

3D Structure for HMDB0060763 (4-Hydroxy duloxetine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra