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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:48:50 UTC

Update Date

2021-09-14 15:19:57 UTC

HMDB ID

HMDB0041936

Secondary Accession Numbers

HMDB41936

Metabolite Identification

Common Name

Morphine-3-glucuronide

Description

Morphine-3-glucuronide 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. In humans, morphine-3-glucuronide is involved in the morphine action pathway. Morphine-3-glucuronide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Morphine-3-glucuronide.

Structure

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

  Mrv0541 05301311022D          

 34 39  0  0  0  0            999 V2000
    2.0483   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    0.9681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4499    0.1781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1372    2.4592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1814    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    5.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9927    5.1761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3122    4.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3341    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    4.4142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9590    2.2954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8583    4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    3.8664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1661    1.4555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9088   -0.4093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    3.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    6.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    5.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    4.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    3.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    4.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    3.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  6  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 19 21  1  6  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  1  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 12 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 22 31  1  6  0  0  0
 32 18  1  0  0  0  0
 20 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 11 34  1  6  0  0  0
M  END

HMDB0041936
     RDKit          3D
Morphine-3-glucuronide
 60 65  0  0  0  0  0  0  0  0999 V2000
   -6.1427    0.9811   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    1.2956   -0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.8680   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.4014   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.6815   -0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6951    0.1888    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    1.4443    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    2.1140    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.5098    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.2263    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -0.4028   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.0604    0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7710    0.1798   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.8182   -0.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    1.1683   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    0.8746   -3.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    1.8265   -2.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.1536   -0.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7629    0.5547    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.2881    0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.3776   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.8842    1.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2031   -0.2862    2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.4567   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.7111   -0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -2.0396   -0.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0262   -2.4297    1.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7056   -2.2071    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -1.8026    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.8883    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.4223    0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2939    1.0447    0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2029    1.9844    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    0.9386   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    1.7792   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -0.0097   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.6866   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.7938   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -0.3642   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -1.2984   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    3.1255    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    2.0757    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    1.0829    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.7111   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    1.2456   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.6013   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824   -0.0278    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -1.6540    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -3.2041   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -1.7859    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.6642    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -2.7697   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -3.5494    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.3767    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -2.1335    3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.4418    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.9588    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    1.2294    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    2.9152    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    2.2207    1.8338 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
 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  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  5  1  0
 31  5  1  0
 24  6  1  0
 33  7  1  0
 22 12  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
 12 43  1  1
 14 44  1  1
 17 45  1  0
 18 46  1  6
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 26 52  1  6
 27 53  1  6
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  6
 32 58  1  1
 33 59  1  0
 33 60  1  0
M  END

  Mrv0541 05301311022D          

 34 39  0  0  0  0            999 V2000
    2.0483   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    0.9681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4499    0.1781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1372    2.4592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1814    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    5.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9927    5.1761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3122    4.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3341    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    4.4142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9590    2.2954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8583    4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    3.8664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1661    1.4555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9088   -0.4093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    3.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    6.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    5.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    4.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    3.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    4.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    3.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  6  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 19 21  1  6  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  1  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 12 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 22 31  1  6  0  0  0
 32 18  1  0  0  0  0
 20 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 11 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041936

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WAEXKFONHRHFBZ-ZXDZBKESSA-N

> <FORMULA>
C23H27NO9

> <MOLECULAR_WEIGHT>
461.4618

> <EXACT_MASS>
461.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.5118391531759

> <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-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-3.481938951624473

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205410175123866

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.673981878897039

> <JCHEM_PKA_STRONGEST_BASIC>
9.172367845245422

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
112.13419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morphine-3-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041936
     RDKit          3D
Morphine-3-glucuronide
 60 65  0  0  0  0  0  0  0  0999 V2000
   -6.1427    0.9811   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    1.2956   -0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.8680   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.4014   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.6815   -0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6951    0.1888    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    1.4443    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    2.1140    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.5098    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.2263    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -0.4028   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.0604    0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7710    0.1798   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.8182   -0.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    1.1683   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    0.8746   -3.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    1.8265   -2.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.1536   -0.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7629    0.5547    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.2881    0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.3776   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.8842    1.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2031   -0.2862    2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.4567   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.7111   -0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -2.0396   -0.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0262   -2.4297    1.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7056   -2.2071    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -1.8026    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.8883    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.4223    0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2939    1.0447    0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2029    1.9844    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    0.9386   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    1.7792   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -0.0097   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.6866   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.7938   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -0.3642   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -1.2984   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    3.1255    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    2.0757    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    1.0829    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.7111   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    1.2456   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.6013   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824   -0.0278    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -1.6540    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -3.2041   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -1.7859    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.6642    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -2.7697   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -3.5494    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.3767    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -2.1335    3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.4418    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.9588    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    1.2294    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    2.9152    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    2.2207    1.8338 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
 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  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  5  1  0
 31  5  1  0
 24  6  1  0
 33  7  1  0
 22 12  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
 12 43  1  1
 14 44  1  1
 17 45  1  0
 18 46  1  6
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 26 52  1  6
 27 53  1  6
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  6
 32 58  1  1
 33 59  1  0
 33 60  1  0
M  END

HEADER    PROTEIN                                 30-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-13         0                                  
HETATM    1  C   UNK     0       3.824  -2.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.193   1.920   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.645   2.086   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.079   3.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.774   3.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.482   1.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.213  -0.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.094   0.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.652   1.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.457   1.807   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.573   0.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.123   4.591   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.805   4.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.683   2.964   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.113   9.862   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.586   9.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.050   8.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.224   4.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.996   8.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.657   4.285   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.469   8.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.459   7.217   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.043   2.717   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.563  -0.764   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       1.649   6.056   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.703  11.284   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.650  10.885   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.576   8.839   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.879   6.618   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.532   9.263   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.396   5.995   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.896   5.220   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.932   7.018   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       5.203  -1.072   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2    5    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    2   13                                                       
CONECT    6    7   23                                                       
CONECT    7    6   24                                                       
CONECT    8    9   11                                                       
CONECT    9    2    8   14                                                  
CONECT   10    3   11   23                                                  
CONECT   11    8   10   24   34                                             
CONECT   12    4   20   25                                                  
CONECT   13    5   18   31                                                  
CONECT   14    9   18   23                                                  
CONECT   15   16   17   26                                                  
CONECT   16   15   19   27                                                  
CONECT   17   15   22   28                                                  
CONECT   18   13   14   32                                                  
CONECT   19   16   21   33                                                  
CONECT   20   12   23   32                                                  
CONECT   21   19   29   30                                                  
CONECT   22   17   31   33                                                  
CONECT   23    6   10   14   20                                             
CONECT   24    1    7   11                                                  
CONECT   25   12                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31   13   22                                                       
CONECT   32   18   20                                                       
CONECT   33   19   22                                                       
CONECT   34   11                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0041936
HETATM    1  C1  UNL     1      -6.143   0.981  -1.194  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.762   1.296  -0.995  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.882   0.868  -2.028  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.167  -0.401  -1.801  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.802  -0.682  -0.399  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.695   0.189   0.040  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.864   1.444   0.556  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.696   2.114   0.885  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.545   1.510   0.687  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.644   0.226   0.157  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.843  -0.403  -0.053  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.126   0.060   0.195  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.771   0.180  -1.058  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.981   0.818  -0.895  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.536   1.168  -2.213  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.902   0.875  -3.254  1.00  0.00           O  
HETATM   17  O4  UNL     1       6.768   1.826  -2.256  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.921  -0.154  -0.222  1.00  0.00           C  
HETATM   19  O5  UNL     1       6.763   0.555   0.645  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.221  -1.288   0.454  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.036  -2.378  -0.404  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.904  -0.884   1.088  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.203  -0.286   2.306  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.524  -0.457  -0.177  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.841  -1.711  -0.707  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.172  -2.040  -0.218  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.026  -2.430   1.202  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.706  -2.207   1.672  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.915  -1.803   2.171  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.800  -0.888   1.856  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.964  -0.422   0.490  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.294   1.045   0.341  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.203   1.984   0.752  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.633   0.939  -0.188  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.671   1.779  -1.756  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.324  -0.010  -1.655  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.128   1.687  -2.218  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.467   0.794  -2.970  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.205  -0.364  -2.397  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.693  -1.298  -2.228  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.774   3.126   1.303  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.415   2.076   0.959  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.122   1.083   0.615  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.904   1.711  -0.229  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.564   1.246  -2.529  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.604  -0.601  -0.991  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.382  -0.028   1.125  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.894  -1.654   1.275  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.457  -3.204  -0.078  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.298  -1.786   1.213  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.929   0.664   2.270  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.607  -2.770  -0.896  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.208  -3.549   1.251  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.672  -1.377   2.221  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.821  -2.134   3.231  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.452  -0.442   2.627  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.842  -0.959   0.032  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.169   1.229   1.021  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.290   2.915   0.155  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.321   2.221   1.834  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   26   31
CONECT    6    7    7   24
CONECT    7    8   33
CONECT    8    9    9   41
CONECT    9   10   42
CONECT   10   11   24   24
CONECT   11   12
CONECT   12   13   22   43
CONECT   13   14
CONECT   14   15   18   44
CONECT   15   16   16   17
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50
CONECT   23   51
CONECT   24   25
CONECT   25   26
CONECT   26   27   52
CONECT   27   28   29   53
CONECT   28   54
CONECT   29   30   30   55
CONECT   30   31   56
CONECT   31   32   57
CONECT   32   33   58
CONECT   33   59   60
END

HMDB0041936
     RDKit          3D
Morphine-3-glucuronide
 60 65  0  0  0  0  0  0  0  0999 V2000
   -6.1427    0.9811   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    1.2956   -0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.8680   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.4014   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.6815   -0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6951    0.1888    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    1.4443    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    2.1140    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.5098    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.2263    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -0.4028   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.0604    0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7710    0.1798   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.8182   -0.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    1.1683   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    0.8746   -3.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    1.8265   -2.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.1536   -0.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7629    0.5547    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.2881    0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.3776   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.8842    1.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2031   -0.2862    2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.4567   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.7111   -0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -2.0396   -0.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0262   -2.4297    1.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7056   -2.2071    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -1.8026    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.8883    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.4223    0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2939    1.0447    0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2029    1.9844    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    0.9386   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    1.7792   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -0.0097   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.6866   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.7938   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -0.3642   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -1.2984   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    3.1255    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    2.0757    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    1.0829    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.7111   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    1.2456   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.6013   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824   -0.0278    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -1.6540    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -3.2041   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -1.7859    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.6642    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -2.7697   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -3.5494    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.3767    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -2.1335    3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.4418    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.9588    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    1.2294    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    2.9152    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    2.2207    1.8338 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
 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  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 26  5  1  0
 31  5  1  0
 24  6  1  0
 33  7  1  0
 22 12  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
 12 43  1  1
 14 44  1  1
 17 45  1  0
 18 46  1  6
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  1
 23 51  1  0
 26 52  1  6
 27 53  1  6
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  6
 32 58  1  1
 33 59  1  0
 33 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Morphine 3-glucuronide(minor)	HMDB
Morphine-3beta-D-glucuronide	HMDB

Chemical Formula

C₂₃H₂₇NO₉

Average Molecular Weight

461.4618

Monoisotopic Molecular Weight

461.168581467

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylic acid

Traditional Name

morphine-3-glucuronide

CAS Registry Number

20290-09-9

SMILES

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

InChI Identifier

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

InChI Key

WAEXKFONHRHFBZ-ZXDZBKESSA-N

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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tetralin
Coumaran
Alkyl aryl ether
Beta-hydroxy acid
Aralkylamine
Pyran
Piperidine
Oxane
Benzenoid
Fatty acyl
Hydroxy acid
Monosaccharide
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Acetal
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxide
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

morphinane alkaloid (CHEBI:80631 )

Ontology

Not Available

Urine (HMDB: HMDB0094645)

Cellular substructure

Membrane (HMDB: HMDB0094645)

Organelle

Peroxisome (HMDB: HMDB0094645)

Source

Exogenous

Exogenous (HMDB: HMDB0094645)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0094645)

Role

Industrial application

Pharmaceutical industry

Biomarker

Mono-(2-ethyl-5-oxohexyl) phthalate Exposure (MarkerDB: MDB00029809)

Physical Properties

State

Solid

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	9.06 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-3.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	9.17	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	112.13 m³·mol⁻¹	ChemAxon
Polarizability	45.51 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]-	240.092	30932474
DeepCCS	[M+Na]+	213.866	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	201.0	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morphine-3-glucuronide	[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)C=C[C@@H]1[C@@]45CCN2C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	4630.8	Standard polar	33892256
Morphine-3-glucuronide	[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)C=C[C@@H]1[C@@]45CCN2C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	3540.0	Standard non polar	33892256
Morphine-3-glucuronide	[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)C=C[C@@H]1[C@@]45CCN2C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	3915.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morphine-3-glucuronide,1TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3715.3	Semi standard non polar	33892256
Morphine-3-glucuronide,1TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3707.0	Semi standard non polar	33892256
Morphine-3-glucuronide,1TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3728.2	Semi standard non polar	33892256
Morphine-3-glucuronide,1TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3715.3	Semi standard non polar	33892256
Morphine-3-glucuronide,1TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3661.5	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3641.9	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3648.0	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3693.0	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3704.0	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3695.1	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3652.7	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3695.0	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3696.3	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3653.8	Semi standard non polar	33892256
Morphine-3-glucuronide,2TMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3695.5	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3666.0	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3638.6	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3657.9	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3660.3	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3686.7	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3688.2	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3684.6	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3642.2	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3649.2	Semi standard non polar	33892256
Morphine-3-glucuronide,3TMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3668.0	Semi standard non polar	33892256
Morphine-3-glucuronide,4TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3665.2	Semi standard non polar	33892256
Morphine-3-glucuronide,4TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3672.0	Semi standard non polar	33892256
Morphine-3-glucuronide,4TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3663.6	Semi standard non polar	33892256
Morphine-3-glucuronide,4TMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3675.7	Semi standard non polar	33892256
Morphine-3-glucuronide,4TMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3645.1	Semi standard non polar	33892256
Morphine-3-glucuronide,5TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O[Si](C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C)C=C[C@H]3[C@H]1C5	3688.9	Semi standard non polar	33892256
Morphine-3-glucuronide,1TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	3949.9	Semi standard non polar	33892256
Morphine-3-glucuronide,1TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3935.0	Semi standard non polar	33892256
Morphine-3-glucuronide,1TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3956.5	Semi standard non polar	33892256
Morphine-3-glucuronide,1TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3944.1	Semi standard non polar	33892256
Morphine-3-glucuronide,1TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	3906.4	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4097.9	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4105.4	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4140.5	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4161.3	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4157.4	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4104.6	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4122.0	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4123.2	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4111.5	Semi standard non polar	33892256
Morphine-3-glucuronide,2TBDMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4124.0	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4318.3	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #10	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4288.1	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4317.0	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4326.0	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #4	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4324.0	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #5	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4330.0	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #6	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]3[C@H]1C5	4329.2	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #7	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4288.1	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #8	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4300.5	Semi standard non polar	33892256
Morphine-3-glucuronide,3TBDMS,isomer #9	CN1CC[C@]23C4=C5C=CC(O[C@@H]6O[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]6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	4290.9	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 - Morphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9015500000-6efd8a07efbced2ab8d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphine-3-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03di-5312039000-4e3af59a311a1a8d4ff3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphine-3-glucuronide GC-MS (TBDMS_2_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphine-3-glucuronide GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphine-3-glucuronide GC-MS (TBDMS_3_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphine-3-glucuronide GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morphine-3-glucuronide GC-MS ("Morphine-3-glucuronide,2TBDMS,#9" 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 - Morphine-3-glucuronide 10V, Positive-QTOF	splash10-01pc-0090700000-e7fd49d19d854ee34daf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 20V, Positive-QTOF	splash10-000i-0090000000-6e5563d713276370c128	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 40V, Positive-QTOF	splash10-01bi-2190000000-6b6a368a1d84af573a8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 10V, Negative-QTOF	splash10-03e9-2341900000-9ae8b4daaa0b2d5ff3fa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 20V, Negative-QTOF	splash10-001i-1290200000-3a05bfbed3f84a1ef6aa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 40V, Negative-QTOF	splash10-001i-3190000000-22d2ab5a61d00c8fce61	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 10V, Positive-QTOF	splash10-03di-0020900000-1b82a39d0f82654a2fb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 20V, Positive-QTOF	splash10-03di-0102900000-106eb410bb82e75a5c4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 40V, Positive-QTOF	splash10-03di-1428900000-d63c346ba4273670de27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-c23f6d27b4578a388ccf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 20V, Negative-QTOF	splash10-03e9-5182900000-608ad169cb44cb21ee66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morphine-3-glucuronide 40V, Negative-QTOF	splash10-0a4i-9044200000-e8b066d4574999b9f9e4	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Name	SMPDB/PathBank	KEGG
Morphine Action Pathway		Not Available
Morphine Metabolism Pathway		Not Available

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

4588593

KEGG Compound ID

C16643

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Morphine-3-glucuronide

METLIN ID

Not Available

PubChem Compound

5484731

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

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

5. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

6. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

7. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

8. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

9. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

10. UDP-glucuronosyltransferase 1-8

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

Reactions

Morphine + Uridine diphosphate glucuronic acid → Morphine-3-glucuronide + Uridine 5'-diphosphate	details

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for Morphine-3-glucuronide (HMDB0041936)

MOL for HMDB0041936 (Morphine-3-glucuronide)

3D MOL for HMDB0041936 (Morphine-3-glucuronide)

3D SDF for HMDB0041936 (Morphine-3-glucuronide)

3D-SDF for HMDB0041936 (Morphine-3-glucuronide)

PDB for HMDB0041936 (Morphine-3-glucuronide)

3D PDB for HMDB0041936 (Morphine-3-glucuronide)

SMILES for HMDB0041936 (Morphine-3-glucuronide)

INCHI for HMDB0041936 (Morphine-3-glucuronide)

Structure for HMDB0041936 (Morphine-3-glucuronide)

3D Structure for HMDB0041936 (Morphine-3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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