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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:50:16 UTC

Update Date

2021-09-14 15:19:56 UTC

HMDB ID

HMDB0061137

Secondary Accession Numbers

HMDB61137

Metabolite Identification

Common Name

Dihydroisomorphine-6-glucuronide

Description

Dihydroisomorphine-6-glucuronide is a metabolite of hydromorphone. Hydromorphone, a more common synonym for dihydromorphinone, commonly a hydrochloride (brand names Palladone, Dilaudid, and numerous others) is a very potent centrally acting analgesic drug of the opioid class. It is a derivative of morphine, to be specific, a hydrogenated ketone thereof and, therefore, a semi-synthetic drug. It is, in medical terms, an opioid analgesic and, in legal terms, a narcotic. (Wikipedia)

Structure

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

  Mrv0541 07221312502D          

 35 40  0  0  0  0            999 V2000
    0.3819   -0.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -1.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2675   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -1.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5147    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    1.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -2.7804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3250   -3.1929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3250   -4.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0395   -4.4304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7540   -4.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7540   -3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -4.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -5.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -5.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  1  0  0  0
  4 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  1  0  0  0
  8 14  1  0  0  0  0
  8 23  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 24 18  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 27 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END

HMDB0061137
     RDKit          3D
Dihydroisomorphine-6-glucuronide
 62 67  0  0  0  0  0  0  0  0999 V2000
   -5.7732   -1.1881   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.9341   -1.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.4484   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    0.9018   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.1002   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0819    0.5578    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.0791    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.6043    2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    1.6020    3.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    2.0589    2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    3.0452    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    1.5280    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.7045   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.4784   -0.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5504   -0.4571   -0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244   -0.2713   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.1010    0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7345   -0.8661    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -0.4126    0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9105   -1.5655   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -2.7322   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590   -1.4039   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    0.4196   -1.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3010    1.1090   -1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    1.4347   -1.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0478    1.0013   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.4739    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9994    2.0360    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.9158   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -2.0885    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.3593   -0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6014   -1.5004   -0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9578   -0.9764    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900   -0.2933   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -1.9080   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981   -1.7577   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.7055   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    1.0224   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.9569   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    0.9855   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    0.2494    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.0353    4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    3.5026    3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    0.6632   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.2619    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.1457    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.1596    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -1.9133    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.2208   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.4688   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    2.4245   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.3516   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    2.1232   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.6898    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -2.2028   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -2.5095    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.5997    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -3.1533    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.7137   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -2.6048   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -1.7938    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882   -0.5643    1.1116 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
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 14  5  1  0
 27 17  1  0
 31  5  1  0
 12  6  1  0
 33  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  6
 15 45  1  1
 17 46  1  1
 19 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  6
 26 52  1  0
 27 53  1  6
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  6
 32 60  1  1
 33 61  1  0
 33 62  1  0
M  END

  Mrv0541 07221312502D          

 35 40  0  0  0  0            999 V2000
    0.3819   -0.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -1.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2675   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -1.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5147    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    1.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -2.7804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3250   -3.1929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3250   -4.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0395   -4.4304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7540   -4.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7540   -3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -4.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -5.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -5.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 15  1  0  0  0  0
  8 16  1  1  0  0  0
  8 14  1  0  0  0  0
  8 23  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 24 18  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 27 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061137

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2,4,10-11,13,15-17,19-20,22,25-28H,3,5-8H2,1H3,(H,29,30)/t10-,11+,13+,15+,16+,17-,19+,20-,22-,23-/m0/s1

> <INCHI_KEY>
DSUSABDLTYJUKQ-NCRPEHEWSA-N

> <FORMULA>
C23H29NO9

> <MOLECULAR_WEIGHT>
463.4777

> <EXACT_MASS>
463.184231531

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26647550917686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-2.7787745159798924

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.284400557930635

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.905761718726662

> <JCHEM_PKA_STRONGEST_BASIC>
9.235320611414181

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
111.44049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061137
     RDKit          3D
Dihydroisomorphine-6-glucuronide
 62 67  0  0  0  0  0  0  0  0999 V2000
   -5.7732   -1.1881   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.9341   -1.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.4484   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    0.9018   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.1002   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0819    0.5578    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.0791    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.6043    2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    1.6020    3.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    2.0589    2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    3.0452    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    1.5280    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.7045   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.4784   -0.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5504   -0.4571   -0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244   -0.2713   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.1010    0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7345   -0.8661    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -0.4126    0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9105   -1.5655   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -2.7322   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590   -1.4039   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    0.4196   -1.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3010    1.1090   -1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    1.4347   -1.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0478    1.0013   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.4739    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9994    2.0360    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.9158   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -2.0885    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.3593   -0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6014   -1.5004   -0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9578   -0.9764    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900   -0.2933   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -1.9080   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981   -1.7577   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.7055   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    1.0224   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.9569   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    0.9855   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    0.2494    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.0353    4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    3.5026    3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    0.6632   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.2619    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.1457    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.1596    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -1.9133    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.2208   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.4688   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    2.4245   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.3516   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    2.1232   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.6898    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -2.2028   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -2.5095    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.5997    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -3.1533    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.7137   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -2.6048   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -1.7938    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882   -0.5643    1.1116 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
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 14  5  1  0
 27 17  1  0
 31  5  1  0
 12  6  1  0
 33  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  6
 15 45  1  1
 17 46  1  1
 19 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  6
 26 52  1  0
 27 53  1  6
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  6
 32 60  1  1
 33 61  1  0
 33 62  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0       0.713  -0.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.751  -0.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.428   0.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.398  -2.364   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.366  -0.446   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.534  -2.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.522   0.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713   1.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.009   0.280   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.070  -3.344   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.039  -2.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.827   1.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.088  -2.323   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.751   1.653   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.062   0.295   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.553   2.856   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.849  -0.991   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.807  -3.650   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.849  -0.991   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.678  -3.302   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.138   3.650   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.010   0.265   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.418   2.421   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       3.807  -5.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.473  -5.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.473  -7.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.807  -8.270   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.141  -7.500   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.141  -5.960   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.474  -8.270   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.140  -8.270   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.140  -5.190   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.807  -9.810   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.808  -7.500   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.474  -9.810   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8    9   22                                             
CONECT    4    1   10   11                                                  
CONECT    5    1   12                                                       
CONECT    6    2   13   10                                                  
CONECT    7    2   14   15                                                  
CONECT    8    3   16   14   23                                             
CONECT    9    3   17                                                       
CONECT   10    4    6                                                       
CONECT   11    4   18   17                                                  
CONECT   12    5   16                                                       
CONECT   13    6   19   20                                                  
CONECT   14    7    8                                                       
CONECT   15    7   19                                                       
CONECT   16    8   12   21                                                  
CONECT   17    9   11                                                       
CONECT   18   11   24                                                       
CONECT   19   13   15                                                       
CONECT   20   13                                                            
CONECT   21   16                                                            
CONECT   22    3                                                            
CONECT   23    8                                                            
CONECT   24   18   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   24   28                                                       
CONECT   30   28   34   35                                                  
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   27                                                            
CONECT   34   30                                                            
CONECT   35   30                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

COMPND    HMDB0061137
HETATM    1  C1  UNL     1      -5.773  -1.188  -1.191  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.367  -0.934  -1.321  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.140   0.448  -1.544  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.731   0.902  -1.499  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.837   0.100  -0.606  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.082   0.558   0.796  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.054   0.079   1.604  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.152   0.604   2.872  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.251   1.602   3.270  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.264   2.059   2.388  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.356   3.045   2.750  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.174   1.528   1.124  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.364   1.705  -0.008  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.408   0.478  -0.767  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.550  -0.457  -0.111  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.824  -0.271  -0.646  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.753   0.101   0.340  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.734  -0.866   0.349  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.997  -0.413   0.075  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.910  -1.566  -0.109  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.460  -2.732  -0.001  1.00  0.00           O  
HETATM   22  O6  UNL     1       7.259  -1.404  -0.398  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.080   0.420  -1.191  1.00  0.00           C  
HETATM   24  O7  UNL     1       6.301   1.109  -1.130  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.981   1.435  -1.293  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.048   1.001  -2.260  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.242   1.474   0.021  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.999   2.036   1.039  1.00  0.00           O  
HETATM   29  C19 UNL     1       0.190  -1.916  -0.268  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.213  -2.089   0.298  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.145  -1.359  -0.622  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.601  -1.500  -0.232  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.958  -0.976   1.099  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.390  -0.293  -1.100  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.906  -1.908  -0.350  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.098  -1.758  -2.107  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.555   0.705  -2.551  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.795   1.022  -0.825  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.726   1.957  -1.095  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.241   0.985  -2.496  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.910   0.249   3.540  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.299   2.035   4.254  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.322   3.503   3.634  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.166   0.663  -1.832  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.571  -0.262   0.992  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.195   0.146   1.299  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.389   0.160   0.949  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.961  -1.913   0.147  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.065  -0.221  -2.074  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.383   1.469  -0.198  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.333   2.424  -1.609  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.440   0.352  -2.874  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.349   2.123  -0.140  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.765   1.690   1.920  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.190  -2.203  -1.344  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.902  -2.509   0.304  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.267  -1.600   1.288  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.520  -3.153   0.325  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.066  -1.714  -1.673  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.813  -2.605  -0.247  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.943  -1.794   1.874  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.988  -0.564   1.112  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   14   31
CONECT    6    7    7   12
CONECT    7    8   33
CONECT    8    9    9   41
CONECT    9   10   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   13
CONECT   13   14
CONECT   14   15   44
CONECT   15   16   29   45
CONECT   16   17
CONECT   17   18   27   46
CONECT   18   19
CONECT   19   20   23   47
CONECT   20   21   21   22
CONECT   22   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
CONECT   29   30   55   56
CONECT   30   31   57   58
CONECT   31   32   59
CONECT   32   33   60
CONECT   33   61   62
END

HMDB0061137
     RDKit          3D
Dihydroisomorphine-6-glucuronide
 62 67  0  0  0  0  0  0  0  0999 V2000
   -5.7732   -1.1881   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.9341   -1.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.4484   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    0.9018   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.1002   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0819    0.5578    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.0791    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    0.6043    2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    1.6020    3.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    2.0589    2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    3.0452    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    1.5280    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.7045   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.4784   -0.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5504   -0.4571   -0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244   -0.2713   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.1010    0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7345   -0.8661    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -0.4126    0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9105   -1.5655   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -2.7322   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590   -1.4039   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    0.4196   -1.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3010    1.1090   -1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    1.4347   -1.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0478    1.0013   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.4739    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9994    2.0360    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.9158   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -2.0885    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.3593   -0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6014   -1.5004   -0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9578   -0.9764    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900   -0.2933   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -1.9080   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981   -1.7577   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.7055   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    1.0224   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.9569   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    0.9855   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    0.2494    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.0353    4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    3.5026    3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    0.6632   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.2619    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.1457    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.1596    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -1.9133    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.2208   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.4688   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    2.4245   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.3516   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    2.1232   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.6898    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -2.2028   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -2.5095    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.5997    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -3.1533    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.7137   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -2.6048   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -1.7938    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882   -0.5643    1.1116 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
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 14  5  1  0
 27 17  1  0
 31  5  1  0
 12  6  1  0
 33  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  6
 15 45  1  1
 17 46  1  1
 19 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  6
 26 52  1  0
 27 53  1  6
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  6
 32 60  1  1
 33 61  1  0
 33 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₉

Average Molecular Weight

463.4777

Monoisotopic Molecular Weight

463.184231531

IUPAC Name

(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3

InChI Identifier

InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2,4,10-11,13,15-17,19-20,22,25-28H,3,5-8H2,1H3,(H,29,30)/t10-,11+,13+,15+,16+,17-,19+,20-,22-,23-/m0/s1

InChI Key

DSUSABDLTYJUKQ-NCRPEHEWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tetralin
Coumaran
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Hydroxy acid
Monosaccharide
Oxane
Piperidine
Pyran
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Amino acid
Secondary alcohol
Azacycle
Oxacycle
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Ether
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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: HMDB0061137)

Organ

Liver (HMDB: HMDB0061137)
Kidney (HMDB: HMDB0061137)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061137)

Cellular substructure

Cytoplasm (HMDB: HMDB0061137)

Source

Endogenous

Endogenous (HMDB: HMDB0061137)

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	11.9 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-2.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	9.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.44 m³·mol⁻¹	ChemAxon
Polarizability	46.27 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	242.63	30932474
DeepCCS	[M+Na]+	216.404	30932474
AllCCS	[M+H]+	206.9	32859911
AllCCS	[M+H-H2O]+	205.0	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	201.5	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	202.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisomorphine-6-glucuronide	[H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3	4291.7	Standard polar	33892256
Dihydroisomorphine-6-glucuronide	[H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3	3581.7	Standard non polar	33892256
Dihydroisomorphine-6-glucuronide	[H][C@@]12CC3=C4C(O[C@H]5[C@@H](CC[C@]1([H])[C@@]45CCN2C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)=C(O)C=C3	3954.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisomorphine-6-glucuronide,1TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5	3654.8	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)CC[C@H]3[C@H]1C5	3653.1	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)CC[C@H]3[C@H]1C5	3644.7	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5	3604.4	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5	3675.6	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5	3641.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5	3616.1	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3605.1	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3629.2	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3629.5	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2O)CC[C@H]3[C@H]1C5	3645.9	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3600.4	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3619.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C)CC[C@H]3[C@H]1C5	3642.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3594.0	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3633.8	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3629.5	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3651.7	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3655.6	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3627.4	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3632.2	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3639.5	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3623.0	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3644.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3612.8	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,4TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3646.0	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,4TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3653.4	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,4TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3650.1	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,4TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3648.6	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,4TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3635.9	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,5TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3669.1	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3880.6	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3889.2	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3881.1	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	3846.9	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,1TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5	3910.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4101.2	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4061.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4045.8	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4058.6	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4064.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4112.5	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4045.4	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4058.4	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4112.1	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,2TBDMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4042.8	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4277.2	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4285.0	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4289.2	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4300.5	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4218.0	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4236.3	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4240.8	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4269.9	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4292.6	Semi standard non polar	33892256
Dihydroisomorphine-6-glucuronide,3TBDMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](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)CC[C@H]3[C@H]1C5	4222.7	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 - Dihydroisomorphine-6-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6v-9104200000-d81d02ad24c2bd8b7216	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03xr-5411139000-31582dd780fecfaa5e56	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisomorphine-6-glucuronide GC-MS ("Dihydroisomorphine-6-glucuronide,2TBDMS,#7" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Dihydroisomorphine-6-glucuronide 10V, Positive-QTOF	splash10-01pa-0090700000-52d292ec3d55797c2758	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Positive-QTOF	splash10-000i-0090000000-9e8fe7885227e4fdf6ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Positive-QTOF	splash10-05g0-1190000000-479c12590db5e423edfa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 10V, Negative-QTOF	splash10-03y0-1240900000-862f2884b82331af7af1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Negative-QTOF	splash10-000i-1290200000-8ac7eb9cdee8ccb8ab35	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Negative-QTOF	splash10-000i-3190000000-8218a2839fc385fb51f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 10V, Negative-QTOF	splash10-03di-0200900000-546cc33ba81a04236cb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Negative-QTOF	splash10-08g0-8451900000-7a6e562aa6763a798a80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Negative-QTOF	splash10-0a4r-9373100000-51b2a11b78b103b5980a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 10V, Positive-QTOF	splash10-03k9-0060900000-8da3c7cb4405d4d368fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 20V, Positive-QTOF	splash10-03di-0123900000-d1426a95c6aa015cfd5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisomorphine-6-glucuronide 40V, Positive-QTOF	splash10-03ki-4489400000-9159d8c44b52a6356a91	2021-09-22	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

30778634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770045

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 Dihydroisomorphine-6-glucuronide (HMDB0061137)

MOL for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

3D MOL for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

3D SDF for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

3D-SDF for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

PDB for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

3D PDB for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

SMILES for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

INCHI for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

Structure for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

3D Structure for HMDB0061137 (Dihydroisomorphine-6-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra