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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 17:33:48 UTC

Update Date

2021-09-14 15:19:59 UTC

HMDB ID

HMDB0010341

Secondary Accession Numbers

HMDB10341

Metabolite Identification

Common Name

Dextrorphan O-glucuronide

Description

Dextrorphan O-glucuronide is a natural human metabolite of Dextrorphan generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv0541 02241200512D          

 33 37  0  0  1  0            999 V2000
   16.7532   -6.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0340   -5.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3275   -7.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8955   -6.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891   -4.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5988   -3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0277   -3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0319   -5.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656   -6.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3800   -5.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3800   -5.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4980   -5.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6523   -7.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1307   -6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9510   -5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656   -4.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4290   -5.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3931   -7.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1373   -7.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9510   -5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2136   -6.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2034   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2136   -4.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4661   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4661   -5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0372   -5.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3244   -6.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6083   -5.9198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6052   -5.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3180   -4.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3148   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9872   -5.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7306   -4.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
 27  3  1  6  0  0  0
 28  4  1  1  0  0  0
 29  5  1  6  0  0  0
  6 31  1  0  0  0  0
  7 31  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  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
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END

HMDB0010341
     RDKit          3D
Dextrorphan O-glucuronide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.9289    2.7424   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    1.9996   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    2.5411    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.6800    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.2199    1.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752   -0.6668    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.0676    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -2.4757    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5310    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -0.0948    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0734    0.6206   -0.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1441   -0.0534   -1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.0692   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2229   -2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.2453   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.1229   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.1374    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.2684   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    0.8634   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.6437    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1290    1.8953    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.9360    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    3.0193   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -0.4069   -0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2307   -0.8112    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.6295   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9381   -1.5423   -2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -1.5470    0.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844   -1.6525    1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.0277    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    0.0546    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    2.7171   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    2.2365   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    3.7788   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    2.8668    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    3.4812    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.7123    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    2.0040    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -0.3713    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.6238    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.1567    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -2.7447    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -3.4574    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -2.6804   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -1.7559   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -1.7658    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    0.4459    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.4248   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.5334   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -1.1151   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -0.3189   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.3633   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.3746   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    0.3850    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    3.7236    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.0592   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432   -1.5774   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -2.5734   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.6829   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -2.3837   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.2471    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.1250    1.6121 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  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
 11  2  1  0
 31 13  1  0
 10  5  1  0
 28 18  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  6
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 18 53  1  0
 20 54  1  1
 23 55  1  0
 24 56  1  6
 25 57  1  0
 26 58  1  6
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  0
M  END


  Mrv0541 02241200512D          

 33 37  0  0  1  0            999 V2000
   16.7532   -6.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0340   -5.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3275   -7.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8955   -6.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891   -4.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5988   -3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0277   -3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0319   -5.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656   -6.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3800   -5.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3800   -5.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4980   -5.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6523   -7.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1307   -6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9510   -5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656   -4.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4290   -5.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3931   -7.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1373   -7.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9510   -5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2136   -6.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2034   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2136   -4.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4661   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4661   -5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0372   -5.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3244   -6.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6083   -5.9198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6052   -5.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3180   -4.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3148   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9872   -5.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7306   -4.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
 27  3  1  6  0  0  0
 28  4  1  1  0  0  0
 29  5  1  6  0  0  0
  6 31  1  0  0  0  0
  7 31  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  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
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010341

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC3=C(C=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16-,17+,18+,19-,20+,22?,23-/m1/s1

> <INCHI_KEY>
YQAUTKINOXBFCA-WCUIRXETSA-N

> <FORMULA>
C23H31NO7

> <MOLECULAR_WEIGHT>
433.4947

> <EXACT_MASS>
433.210052351

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.75429210683485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-1.3310599131007919

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218421662785381

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8504539739409545

> <JCHEM_PKA_STRONGEST_BASIC>
9.82224865999429

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000001

> <JCHEM_REFRACTIVITY>
110.0927

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextrorphan O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010341
     RDKit          3D
Dextrorphan O-glucuronide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.9289    2.7424   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    1.9996   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    2.5411    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.6800    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.2199    1.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752   -0.6668    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.0676    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -2.4757    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5310    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -0.0948    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0734    0.6206   -0.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1441   -0.0534   -1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.0692   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2229   -2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.2453   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.1229   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.1374    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.2684   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    0.8634   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.6437    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1290    1.8953    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.9360    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    3.0193   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -0.4069   -0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2307   -0.8112    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.6295   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9381   -1.5423   -2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -1.5470    0.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844   -1.6525    1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.0277    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    0.0546    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    2.7171   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    2.2365   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    3.7788   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    2.8668    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    3.4812    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.7123    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    2.0040    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -0.3713    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.6238    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.1567    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -2.7447    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -3.4574    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -2.6804   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -1.7559   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -1.7658    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    0.4459    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.4248   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.5334   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -1.1151   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -0.3189   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.3633   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.3746   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    0.3850    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    3.7236    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.0592   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432   -1.5774   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -2.5734   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.6829   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -2.3837   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.2471    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.1250    1.6121 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  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
 11  2  1  0
 31 13  1  0
 10  5  1  0
 28 18  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  6
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 18 53  1  0
 20 54  1  1
 23 55  1  0
 24 56  1  6
 25 57  1  0
 26 58  1  6
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      31.273 -11.805   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      29.930  -9.500   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.611 -13.355   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      25.938 -11.826   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      25.926  -8.746   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.251  -6.431   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      29.918  -6.420   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      37.393  -9.472   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      36.709 -11.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.043 -10.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.043  -9.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.396 -11.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.684 -13.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.444 -11.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.375 -10.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.709  -8.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.267  -9.973   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.067 -14.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.456 -13.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.375  -9.458   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.999 -11.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.713  -7.966   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.999  -8.634   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.603 -11.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.603  -9.426   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.936 -11.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.606 -11.815   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.269 -11.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.263  -9.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.594  -8.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.588  -7.195   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      39.176 -10.343   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      38.697  -8.324   0.000  0.00  0.00           H+0
CONECT    1   24   26                                                       
CONECT    2   26   30                                                       
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   31                                                            
CONECT    7   31                                                            
CONECT    8   11   17   22                                                  
CONECT    9   10   12   13   15                                             
CONECT   10    9   11   14   32                                             
CONECT   11    8   10   16   33                                             
CONECT   12    9   17                                                       
CONECT   13    9   18                                                       
CONECT   14   10   19                                                       
CONECT   15    9   20   21                                                  
CONECT   16   11   20                                                       
CONECT   17    8   12                                                       
CONECT   18   13   19                                                       
CONECT   19   14   18                                                       
CONECT   20   15   16   23                                                  
CONECT   21   15   24                                                       
CONECT   22    8                                                            
CONECT   23   20   25                                                       
CONECT   24    1   21   25                                                  
CONECT   25   23   24                                                       
CONECT   26    1    2   27                                                  
CONECT   27    3   26   28                                                  
CONECT   28    4   27   29                                                  
CONECT   29    5   28   30                                                  
CONECT   30    2   29   31                                                  
CONECT   31    6    7   30                                                  
CONECT   32   10                                                            
CONECT   33   11                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0010341
HETATM    1  C1  UNL     1      -4.929   2.742  -1.306  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.825   2.000  -0.726  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.476   2.541   0.536  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.675   1.680   1.446  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.656   0.220   1.049  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.475  -0.667   2.278  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.285  -2.068   1.785  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.222  -2.476   0.698  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.347  -1.531   0.440  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.024  -0.095   0.517  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.073   0.621  -0.827  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.144  -0.053  -1.805  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.779  -0.069  -1.247  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.714  -0.223  -2.155  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.574  -0.245  -1.650  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.827  -0.123  -0.309  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.063  -0.137   0.245  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.314  -0.268  -0.333  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.093   0.863  -0.140  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.339   0.644   0.376  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.129   1.895   0.296  1.00  0.00           C  
HETATM   22  O3  UNL     1       7.322   1.936   0.715  1.00  0.00           O  
HETATM   23  O4  UNL     1       5.557   3.019  -0.240  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.138  -0.407  -0.383  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.231  -0.811   0.343  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.303  -1.630  -0.692  1.00  0.00           C  
HETATM   27  O6  UNL     1       4.938  -1.542  -2.049  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.027  -1.547   0.102  1.00  0.00           C  
HETATM   29  O7  UNL     1       4.184  -1.653   1.457  1.00  0.00           O  
HETATM   30  C22 UNL     1      -0.264   0.028   0.553  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.563   0.055   0.085  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.898   2.717  -2.417  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.873   2.236  -0.995  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.988   3.779  -0.915  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.404   2.867   1.053  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.898   3.481   0.351  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.072   1.712   2.483  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.615   2.004   1.513  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.628  -0.371   2.893  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.455  -0.624   2.828  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.229  -2.157   1.437  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.351  -2.745   2.680  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.665  -3.457   0.991  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.650  -2.680  -0.237  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.759  -1.756  -0.567  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.194  -1.766   1.150  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.756   0.446   1.167  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.117   0.425  -1.215  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.157   0.533  -2.747  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.431  -1.115  -1.974  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.920  -0.319  -3.211  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.413  -0.363  -2.335  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.205  -0.375  -1.431  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.317   0.385   1.474  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.129   3.724   0.338  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.524   0.059  -1.330  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.643  -1.577  -0.141  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.859  -2.573  -0.504  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.163  -0.683  -2.446  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.339  -2.384  -0.210  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.954  -2.247   1.644  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.075   0.125   1.612  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   11
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   10   31
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47
CONECT   11   12   48
CONECT   12   13   49   50
CONECT   13   14   14   31
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17   30
CONECT   17   18
CONECT   18   19   28   53
CONECT   19   20
CONECT   20   21   24   54
CONECT   21   22   22   23
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   60
CONECT   29   61
CONECT   30   31   31   62
END

HMDB0010341
     RDKit          3D
Dextrorphan O-glucuronide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.9289    2.7424   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    1.9996   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    2.5411    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.6800    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.2199    1.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752   -0.6668    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.0676    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -2.4757    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5310    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -0.0948    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0734    0.6206   -0.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1441   -0.0534   -1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.0692   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2229   -2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.2453   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.1229   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.1374    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.2684   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    0.8634   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.6437    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1290    1.8953    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.9360    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    3.0193   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -0.4069   -0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2307   -0.8112    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.6295   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9381   -1.5423   -2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -1.5470    0.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844   -1.6525    1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    0.0277    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    0.0546    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    2.7171   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    2.2365   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    3.7788   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    2.8668    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    3.4812    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.7123    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    2.0040    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -0.3713    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.6238    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.1567    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -2.7447    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -3.4574    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -2.6804   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -1.7559   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -1.7658    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    0.4459    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.4248   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.5334   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -1.1151   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -0.3189   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.3633   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.3746   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    0.3850    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    3.7236    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.0592   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432   -1.5774   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -2.5734   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.6829   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -2.3837   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.2471    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.1250    1.6121 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  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
 11  2  1  0
 31 13  1  0
 10  5  1  0
 28 18  1  0
 31  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  6
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 18 53  1  0
 20 54  1  1
 23 55  1  0
 24 56  1  6
 25 57  1  0
 26 58  1  6
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
17-Methyl-9a,13a,14a-morphinan-3-yl D-glucopyranosiduronic acid	HMDB
17-Methyl-9alpha,13alpha,14alpha-morphinan-3-yl D-glucopyranosiduronic acid	HMDB
Dextrorphan O-glucuronoside	HMDB
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1R,9R,10S)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₃H₃₁NO₇

Average Molecular Weight

433.4947

Monoisotopic Molecular Weight

433.210052351

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylic acid

Traditional Name

dextrorphan O-glucuronide

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(C=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C

InChI Identifier

InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16-,17+,18+,19-,20+,22?,23-/m1/s1

InChI Key

YQAUTKINOXBFCA-WCUIRXETSA-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
Benzazocine
Glycosyl compound
O-glycosyl compound
Tetralin
Beta-hydroxy acid
Aralkylamine
Hydroxy acid
Monosaccharide
Fatty acyl
Pyran
Oxane
Piperidine
Benzenoid
Amino acid
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Oxacycle
Acetal
Carboxylic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0010341)
Urine (HMDB: HMDB0010341)

Organ

Liver (HMDB: HMDB0010341)
Kidney (HMDB: HMDB0010341)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010341)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010341)

Cellular substructure

Cytoplasm (HMDB: HMDB0010341)

Source

Endogenous

Endogenous (HMDB: HMDB0010341)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0010341)

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	1.2 g/L	ALOGPS
logP	1.38	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.09 m³·mol⁻¹	ChemAxon
Polarizability	44.75 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	199.392	31661259
DarkChem	[M-H]-	195.797	31661259
DeepCCS	[M-2H]-	237.611	30932474
DeepCCS	[M+Na]+	211.834	30932474
AllCCS	[M+H]+	203.7	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	205.6	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	198.3	32859911
AllCCS	[M+HCOO]-	199.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dextrorphan O-glucuronide	[H][C@]12CC3=C(C=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C	3791.8	Standard polar	33892256
Dextrorphan O-glucuronide	[H][C@]12CC3=C(C=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C	3480.8	Standard non polar	33892256
Dextrorphan O-glucuronide	[H][C@]12CC3=C(C=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C	3774.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dextrorphan O-glucuronide,1TMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13	3528.3	Semi standard non polar	33892256
Dextrorphan O-glucuronide,1TMS,isomer #2	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13	3559.3	Semi standard non polar	33892256
Dextrorphan O-glucuronide,1TMS,isomer #3	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13	3540.1	Semi standard non polar	33892256
Dextrorphan O-glucuronide,1TMS,isomer #4	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C13	3464.5	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13	3478.3	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TMS,isomer #2	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13	3544.2	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TMS,isomer #3	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13	3540.2	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TMS,isomer #4	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13	3497.4	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TMS,isomer #5	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13	3543.8	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TMS,isomer #6	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13	3475.5	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3521.9	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TMS,isomer #2	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3525.1	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TMS,isomer #3	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3560.8	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TMS,isomer #4	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3522.7	Semi standard non polar	33892256
Dextrorphan O-glucuronide,4TMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3560.5	Semi standard non polar	33892256
Dextrorphan O-glucuronide,1TBDMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C13	3745.4	Semi standard non polar	33892256
Dextrorphan O-glucuronide,1TBDMS,isomer #2	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C13	3784.4	Semi standard non polar	33892256
Dextrorphan O-glucuronide,1TBDMS,isomer #3	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13	3770.5	Semi standard non polar	33892256
Dextrorphan O-glucuronide,1TBDMS,isomer #4	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C13	3710.5	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TBDMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3916.1	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TBDMS,isomer #2	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3963.8	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TBDMS,isomer #3	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3967.5	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TBDMS,isomer #4	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3937.8	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TBDMS,isomer #5	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3977.4	Semi standard non polar	33892256
Dextrorphan O-glucuronide,2TBDMS,isomer #6	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	3939.9	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TBDMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	4150.9	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TBDMS,isomer #2	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	4165.2	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TBDMS,isomer #3	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	4181.0	Semi standard non polar	33892256
Dextrorphan O-glucuronide,3TBDMS,isomer #4	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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)C=C13	4165.5	Semi standard non polar	33892256
Dextrorphan O-glucuronide,4TBDMS,isomer #1	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(OC2O[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[Si](C)(C)C(C)(C)C)C=C13	4334.5	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 - Dextrorphan O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r0-9137400000-38a4639f41f71efb9b03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dextrorphan O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0019-5142139000-e1f5991d6556c04a69b3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dextrorphan O-glucuronide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dextrorphan O-glucuronide GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dextrorphan O-glucuronide GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dextrorphan O-glucuronide GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dextrorphan O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dextrorphan O-glucuronide GC-MS ("Dextrorphan O-glucuronide,2TBDMS,#5" 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 - Dextrorphan O-glucuronide 10V, Positive-QTOF	splash10-0api-0090700000-0baa79efaed85311809c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 20V, Positive-QTOF	splash10-0a4l-0090000000-db0bff60d846565b6fec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 40V, Positive-QTOF	splash10-052f-1190000000-b42061b0711ca6f140ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 10V, Negative-QTOF	splash10-0540-1273900000-c67e883500c08cbf6007	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 20V, Negative-QTOF	splash10-0a4i-1191100000-16c693697aeac71adfda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 40V, Negative-QTOF	splash10-0a4l-3190000000-ce611ae81e291a7fdac3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 10V, Negative-QTOF	splash10-001i-0030900000-62383664c349fac95655	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 20V, Negative-QTOF	splash10-0a59-8662900000-8790b1938e5aab09a19e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 40V, Negative-QTOF	splash10-0a4i-3090000000-7fb67b754f07d172d8ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 10V, Positive-QTOF	splash10-00lr-0011900000-7cd7af54d51cd56fd7d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 20V, Positive-QTOF	splash10-067i-0239400000-b22017348a328b584a44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dextrorphan O-glucuronide 40V, Positive-QTOF	splash10-0f6x-2689000000-fe2e100dd1d64c09d3c1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

FDB027493

KNApSAcK ID

Not Available

Chemspider ID

21865145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24883428

PDB ID

Not Available

ChEBI ID

32645

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

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

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

Enzyme Details

4. 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

Enzyme Details

5. 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

Enzyme Details

6. 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

Enzyme Details

7. 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

Enzyme Details

8. 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

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

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:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

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. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

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

Show all enzymes and transporters

Showing metabocard for Dextrorphan O-glucuronide (HMDB0010341)

MOL for HMDB0010341 (Dextrorphan O-glucuronide)

3D MOL for HMDB0010341 (Dextrorphan O-glucuronide)

3D SDF for HMDB0010341 (Dextrorphan O-glucuronide)

3D-SDF for HMDB0010341 (Dextrorphan O-glucuronide)

PDB for HMDB0010341 (Dextrorphan O-glucuronide)

3D PDB for HMDB0010341 (Dextrorphan O-glucuronide)

SMILES for HMDB0010341 (Dextrorphan O-glucuronide)

INCHI for HMDB0010341 (Dextrorphan O-glucuronide)

Structure for HMDB0010341 (Dextrorphan O-glucuronide)

3D Structure for HMDB0010341 (Dextrorphan O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes