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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:07:47 UTC

Update Date

2019-07-23 07:15:24 UTC

HMDB ID

HMDB0060928

Secondary Accession Numbers

HMDB60928

Metabolite Identification

Common Name

Buprenorphine glucuronide

Description

Buprenorphine glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Buprenorphine glucuronide.

Structure

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

  Mrv0541 07091309072D          

 47 54  0  0  0  0            999 V2000
    4.3567   -1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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 17  6  1  0  0  0  0
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 30 46  1  6  0  0  0
 21 47  1  6  0  0  0
M  END

HMDB0060928
     RDKit          3D
Buprenorphine glucuronide
 95102  0  0  0  0  0  0  0  0999 V2000
    1.0200    2.5388    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 07091309072D          

 47 54  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0060928

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC3=C4C(O[C@@H]5[C@@]4(CCN1CC1CC1)[C@@]21CC[C@@]5(OC)[C@H](C1)[C@@](C)(O)C(C)(C)C)=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/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
CZULHKGIAJASAA-RONBUCGTSA-N

> <FORMULA>
C35H49NO10

> <MOLECULAR_WEIGHT>
643.7643

> <EXACT_MASS>
643.335646793

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69009631259391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
-0.6467824295412786

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214776765131406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674238825555483

> <JCHEM_PKA_STRONGEST_BASIC>
9.841129109867357

> <JCHEM_POLAR_SURFACE_AREA>
158.37999999999997

> <JCHEM_REFRACTIVITY>
163.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060928
     RDKit          3D
Buprenorphine glucuronide
 95102  0  0  0  0  0  0  0  0999 V2000
    1.0200    2.5388    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    2.3420    1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    1.4544    1.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1739    1.9034   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    1.2493   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.0642   -0.9335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7870    0.6985   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.4199    0.9804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7818    2.7038    1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4032    3.0366    2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    3.7371    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    2.9966    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    1.9984    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3241    0.4501    2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7515   -0.7233    0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3267   -1.9961    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -2.8017   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7021   -2.6309   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   -3.4105   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300   -4.2463   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -4.8587   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.0479    1.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1041   -0.2390    1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.6806    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    3.2744    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1032    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7624   -1.8164   -3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -1.4222   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.0081   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -1.6623   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -4.4299    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656   -0.8417    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817   -0.9417   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0432    1.8353   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -2.5848    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.8544    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -3.6195   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9810   -2.8064   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -4.4459   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7832   -0.3623    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 37 45  1  0
 45 46  1  0
  8  3  1  0
 40 16  1  0
 44 42  1  0
 45  3  1  0
 37  6  1  0
 36 18  1  0
 33 23  1  0
 46 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  1
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  6
 17 71  1  0
 17 72  1  0
 19 73  1  0
 20 74  1  0
 23 75  1  6
 25 76  1  6
 28 77  1  0
 29 78  1  1
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  1
 34 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  1
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       8.133  -2.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.116  -2.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.234  -1.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.659  -0.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.075  -2.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.683   9.267   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.204   9.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.403   2.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.043   0.754   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.058   1.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.701   0.590   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.372   3.845   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.745   5.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.769   4.086   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.491   2.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.147   6.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.574   8.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.942   2.731   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.174  -0.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.776   0.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.369   4.007   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.196   1.739   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.375  -4.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.525  -3.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.913  -3.836   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.651   0.216   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.212  -1.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.362  -0.763   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.600  -2.328   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.061   0.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.675  -1.543   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.218  -0.102   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.053   3.131   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.786   2.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.402  -0.682   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.214   5.610   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -2.687  -5.828   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.987  -3.779   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.237  -4.861   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.049   0.745   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.824  -1.246   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.760   1.339   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.406  -2.222   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.862  -1.845   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.750  -1.304   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.930  -0.692   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       3.255   5.070   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   43                                                            
CONECT    6    7   17                                                       
CONECT    7    6   17                                                       
CONECT    8    9   18                                                       
CONECT    9    8   19                                                       
CONECT   10   11   33                                                       
CONECT   11   10   35                                                       
CONECT   12   13   34                                                       
CONECT   13   12   36                                                       
CONECT   14   18   21                                                       
CONECT   15   20   33                                                       
CONECT   16   17   36                                                       
CONECT   17    6    7   16                                                  
CONECT   18    8   14   22                                                  
CONECT   19    9   26   44                                                  
CONECT   20   15   32   35                                                  
CONECT   21   14   33   36   47                                             
CONECT   22   18   26   34                                                  
CONECT   23   24   25   37                                                  
CONECT   24   23   27   38                                                  
CONECT   25   23   29   39                                                  
CONECT   26   19   22   46                                                  
CONECT   27   24   28   45                                                  
CONECT   28   27   40   41                                                  
CONECT   29   25   44   45                                                  
CONECT   30   34   35   46                                                  
CONECT   31    1    2    3   32                                             
CONECT   32    4   20   31   42                                             
CONECT   33   10   15   21   34                                             
CONECT   34   12   22   30   33                                             
CONECT   35   11   20   30   43                                             
CONECT   36   13   16   21                                                  
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42   32                                                            
CONECT   43    5   35                                                       
CONECT   44   19   29                                                       
CONECT   45   27   29                                                       
CONECT   46   26   30                                                       
CONECT   47   21                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

COMPND    HMDB0060928
HETATM    1  C1  UNL     1       1.020   2.539   2.145  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.317   2.342   1.960  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.703   1.454   1.006  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.174   1.903  -0.347  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.865   1.249  -1.489  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.643   0.064  -0.934  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.787   0.699  -0.186  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.245   1.420   0.980  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.782   2.704   1.411  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.403   3.037   2.843  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.121   3.737   0.671  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.236   2.997   1.259  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.106   1.998   2.014  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.461   4.330   2.003  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.724   3.222  -0.138  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.052  -0.868  -2.035  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.864  -1.435  -2.791  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.416  -1.312  -2.085  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.646  -1.497  -2.677  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.828  -1.265  -1.948  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.783  -0.846  -0.626  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.931  -0.618   0.086  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.250  -0.726  -0.309  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.953  -1.691   0.438  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.306  -1.676   0.117  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.920  -2.917   0.645  1.00  0.00           C  
HETATM   27  O5  UNL     1       9.146  -3.197   0.512  1.00  0.00           O  
HETATM   28  O6  UNL     1       7.156  -3.853   1.327  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.966  -0.500   0.779  1.00  0.00           C  
HETATM   30  O7  UNL     1       9.092  -0.089   0.043  1.00  0.00           O  
HETATM   31  C24 UNL     1       6.971   0.612   0.926  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.324   0.450   2.140  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.941   0.623  -0.192  1.00  0.00           C  
HETATM   34  O9  UNL     1       6.480   1.052  -1.396  1.00  0.00           O  
HETATM   35  C26 UNL     1       1.536  -0.653  -0.009  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.473  -0.904  -0.782  1.00  0.00           C  
HETATM   37  C28 UNL     1      -0.752  -0.723   0.002  1.00  0.00           C  
HETATM   38  C29 UNL     1      -1.327  -1.996   0.459  1.00  0.00           C  
HETATM   39  C30 UNL     1      -1.916  -2.802  -0.666  1.00  0.00           C  
HETATM   40  N1  UNL     1      -2.807  -1.931  -1.395  1.00  0.00           N  
HETATM   41  C31 UNL     1      -3.702  -2.631  -2.270  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.670  -3.411  -1.396  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.730  -4.246  -1.992  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.565  -4.859  -1.210  1.00  0.00           C  
HETATM   45  C35 UNL     1      -0.287   0.048   1.231  1.00  0.00           C  
HETATM   46  O10 UNL     1       1.104  -0.239   1.252  1.00  0.00           O  
HETATM   47  H1  UNL     1       1.621   1.681   2.435  1.00  0.00           H  
HETATM   48  H2  UNL     1       1.115   3.274   2.998  1.00  0.00           H  
HETATM   49  H3  UNL     1       1.464   3.103   1.276  1.00  0.00           H  
HETATM   50  H4  UNL     1       0.900   1.649  -0.372  1.00  0.00           H  
HETATM   51  H5  UNL     1      -0.207   3.011  -0.445  1.00  0.00           H  
HETATM   52  H6  UNL     1      -0.241   1.021  -2.347  1.00  0.00           H  
HETATM   53  H7  UNL     1      -1.647   1.978  -1.862  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.473  -0.166   0.072  1.00  0.00           H  
HETATM   55  H9  UNL     1      -3.339   1.281  -0.938  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.448   0.692   1.857  1.00  0.00           H  
HETATM   57  H11 UNL     1      -3.345   3.249   3.422  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.667   3.825   2.961  1.00  0.00           H  
HETATM   59  H13 UNL     1      -2.009   2.112   3.360  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.705   4.459   0.419  1.00  0.00           H  
HETATM   61  H15 UNL     1      -5.447   1.168   1.378  1.00  0.00           H  
HETATM   62  H16 UNL     1      -6.054   2.494   2.380  1.00  0.00           H  
HETATM   63  H17 UNL     1      -4.588   1.673   2.937  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.516   4.855   2.219  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.066   4.994   1.353  1.00  0.00           H  
HETATM   66  H20 UNL     1      -5.060   4.186   2.924  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.373   2.375  -0.510  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.461   4.095  -0.179  1.00  0.00           H  
HETATM   69  H23 UNL     1      -3.956   3.534  -0.868  1.00  0.00           H  
HETATM   70  H24 UNL     1      -2.722  -0.398  -2.780  1.00  0.00           H  
HETATM   71  H25 UNL     1      -0.748  -0.831  -3.744  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.007  -2.468  -3.133  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.762  -1.816  -3.696  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.768  -1.422  -2.444  1.00  0.00           H  
HETATM   75  H29 UNL     1       5.318  -1.008  -1.371  1.00  0.00           H  
HETATM   76  H30 UNL     1       7.468  -1.662  -0.986  1.00  0.00           H  
HETATM   77  H31 UNL     1       6.524  -4.430   0.763  1.00  0.00           H  
HETATM   78  H32 UNL     1       8.366  -0.842   1.764  1.00  0.00           H  
HETATM   79  H33 UNL     1       9.582  -0.942  -0.186  1.00  0.00           H  
HETATM   80  H34 UNL     1       7.471   1.600   0.933  1.00  0.00           H  
HETATM   81  H35 UNL     1       5.394   0.134   2.056  1.00  0.00           H  
HETATM   82  H36 UNL     1       5.178   1.364   0.108  1.00  0.00           H  
HETATM   83  H37 UNL     1       7.043   1.835  -1.197  1.00  0.00           H  
HETATM   84  H38 UNL     1      -0.582  -2.585   1.045  1.00  0.00           H  
HETATM   85  H39 UNL     1      -2.174  -1.854   1.195  1.00  0.00           H  
HETATM   86  H40 UNL     1      -2.527  -3.620  -0.223  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.157  -3.263  -1.294  1.00  0.00           H  
HETATM   88  H42 UNL     1      -3.215  -3.334  -2.956  1.00  0.00           H  
HETATM   89  H43 UNL     1      -4.263  -1.857  -2.846  1.00  0.00           H  
HETATM   90  H44 UNL     1      -4.981  -2.806  -0.495  1.00  0.00           H  
HETATM   91  H45 UNL     1      -5.804  -4.446  -3.064  1.00  0.00           H  
HETATM   92  H46 UNL     1      -6.703  -4.340  -1.453  1.00  0.00           H  
HETATM   93  H47 UNL     1      -3.941  -5.522  -1.814  1.00  0.00           H  
HETATM   94  H48 UNL     1      -4.773  -5.265  -0.193  1.00  0.00           H  
HETATM   95  H49 UNL     1      -0.783  -0.362   2.159  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    8   45
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   16   37
CONECT    7    8   54   55
CONECT    8    9   56
CONECT    9   10   11   12
CONECT   10   57   58   59
CONECT   11   60
CONECT   12   13   14   15
CONECT   13   61   62   63
CONECT   14   64   65   66
CONECT   15   67   68   69
CONECT   16   17   40   70
CONECT   17   18   71   72
CONECT   18   19   19   36
CONECT   19   20   73
CONECT   20   21   21   74
CONECT   21   22   35
CONECT   22   23
CONECT   23   24   33   75
CONECT   24   25
CONECT   25   26   29   76
CONECT   26   27   27   28
CONECT   28   77
CONECT   29   30   31   78
CONECT   30   79
CONECT   31   32   33   80
CONECT   32   81
CONECT   33   34   82
CONECT   34   83
CONECT   35   36   36   46
CONECT   36   37
CONECT   37   38   45
CONECT   38   39   84   85
CONECT   39   40   86   87
CONECT   40   41
CONECT   41   42   88   89
CONECT   42   43   44   90
CONECT   43   44   91   92
CONECT   44   93   94
CONECT   45   46   95
END

HMDB0060928
     RDKit          3D
Buprenorphine glucuronide
 95102  0  0  0  0  0  0  0  0999 V2000
    1.0200    2.5388    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    2.3420    1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    1.4544    1.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1739    1.9034   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    1.2493   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.0642   -0.9335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7870    0.6985   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.4199    0.9804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7818    2.7038    1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4032    3.0366    2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    3.7371    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    2.9966    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    1.9984    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    4.3296    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238    3.2223   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -0.8678   -2.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8644   -1.4351   -2.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -1.3118   -2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -1.4966   -2.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -1.2646   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.8462   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.6175    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -0.7260   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9534   -1.6915    0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -1.6760    0.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9203   -2.9174    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -3.1970    0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561   -3.8526    1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -0.5001    0.7794 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0924   -0.0890    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    0.6119    0.9263 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3241    0.4501    2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7478   -0.8306   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7624   -1.8164   -3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -1.4222   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.0081   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -1.6623   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -4.4299    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1780    1.3641    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    1.8353   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1738   -1.8544    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9810   -2.8064   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7730   -5.2650   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.3623    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉NO₁₀

Average Molecular Weight

643.7643

Monoisotopic Molecular Weight

643.335646793

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C4C(O[C@@H]5[C@@]4(CCN1CC1CC1)[C@@]21CC[C@@]5(OC)[C@H](C1)[C@@](C)(O)C(C)(C)C)=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/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1

InChI Key

CZULHKGIAJASAA-RONBUCGTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060928)

Organ

Kidney (HMDB: HMDB0060928)
Liver (HMDB: HMDB0060928)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060928)

Cellular substructure

Cytoplasm (HMDB: HMDB0060928)

Source

Endogenous

Endogenous (HMDB: HMDB0060928)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.94	ALOGPS
logP	-0.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.77 m³·mol⁻¹	ChemAxon
Polarizability	68.69 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	272.095	30932474
DeepCCS	[M+Na]+	246.032	30932474
AllCCS	[M+H]+	240.7	32859911
AllCCS	[M+H-H2O]+	240.1	32859911
AllCCS	[M+NH4]+	241.2	32859911
AllCCS	[M+Na]+	241.4	32859911
AllCCS	[M-H]-	224.6	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	231.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buprenorphine glucuronide	[H][C@]12CC3=C4C(O[C@@H]5[C@@]4(CCN1CC1CC1)[C@@]21CC[C@@]5(OC)[C@H](C1)[C@@](C)(O)C(C)(C)C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	3881.1	Standard polar	33892256
Buprenorphine glucuronide	[H][C@]12CC3=C4C(O[C@@H]5[C@@]4(CCN1CC1CC1)[C@@]21CC[C@@]5(OC)[C@H](C1)[C@@](C)(O)C(C)(C)C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	4509.8	Standard non polar	33892256
Buprenorphine glucuronide	[H][C@]12CC3=C4C(O[C@@H]5[C@@]4(CCN1CC1CC1)[C@@]21CC[C@@]5(OC)[C@H](C1)[C@@](C)(O)C(C)(C)C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	4734.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Buprenorphine glucuronide,1TMS,isomer #1	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4522.9	Semi standard non polar	33892256
Buprenorphine glucuronide,1TMS,isomer #2	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4544.5	Semi standard non polar	33892256
Buprenorphine glucuronide,1TMS,isomer #3	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4543.3	Semi standard non polar	33892256
Buprenorphine glucuronide,1TMS,isomer #4	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4545.4	Semi standard non polar	33892256
Buprenorphine glucuronide,1TMS,isomer #5	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4492.0	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #1	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4436.2	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #10	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4441.3	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #2	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4473.9	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #3	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4476.1	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #4	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4468.7	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #5	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4449.6	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #6	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4471.8	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #7	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4476.1	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #8	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4436.2	Semi standard non polar	33892256
Buprenorphine glucuronide,2TMS,isomer #9	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4464.4	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #1	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4428.8	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #10	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4390.2	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #2	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4419.4	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #3	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4417.3	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #4	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4433.9	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #5	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4436.6	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #6	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4423.2	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #7	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[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]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4397.6	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #8	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4405.6	Semi standard non polar	33892256
Buprenorphine glucuronide,3TMS,isomer #9	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4401.9	Semi standard non polar	33892256
Buprenorphine glucuronide,1TBDMS,isomer #1	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4760.9	Semi standard non polar	33892256
Buprenorphine glucuronide,1TBDMS,isomer #2	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4747.8	Semi standard non polar	33892256
Buprenorphine glucuronide,1TBDMS,isomer #3	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4746.7	Semi standard non polar	33892256
Buprenorphine glucuronide,1TBDMS,isomer #4	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4754.1	Semi standard non polar	33892256
Buprenorphine glucuronide,1TBDMS,isomer #5	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4722.7	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #1	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4873.0	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #10	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4859.1	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #2	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4908.1	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #3	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4905.0	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #4	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4910.4	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #5	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[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]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4861.4	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #6	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[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]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4859.0	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #7	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4864.3	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #8	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[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]5O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4838.3	Semi standard non polar	33892256
Buprenorphine glucuronide,2TBDMS,isomer #9	CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	4854.2	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 - Buprenorphine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9100032000-61ed1b62d8e6f9f22cff	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buprenorphine glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	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 - Buprenorphine glucuronide 10V, Positive-QTOF	splash10-0kxr-3100809000-31127829533f85921935	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 20V, Positive-QTOF	splash10-0pvi-4100901000-2617dbef663385d1d573	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 40V, Positive-QTOF	splash10-0a4i-9100200000-8cce590a2c49a58615b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 10V, Negative-QTOF	splash10-00kg-2400659000-f96b4f477e75cf8b5879	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 20V, Negative-QTOF	splash10-014j-2200932000-540e32bd0497a41a49a0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 40V, Negative-QTOF	splash10-02t9-4202900000-981ad3c6d8e785b4b853	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 10V, Positive-QTOF	splash10-0006-0000009000-ad37a778bc5d3af5526a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 20V, Positive-QTOF	splash10-002f-0000139000-b1b057862ae685876ef4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 40V, Positive-QTOF	splash10-0006-3100229000-931e3f76d03c6b5406fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 10V, Negative-QTOF	splash10-0006-0000009000-79689f683b56b0ed360b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 20V, Negative-QTOF	splash10-00kf-4100769000-da29fc2f3bf51a6ab85c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buprenorphine glucuronide 40V, Negative-QTOF	splash10-0aor-9100430000-6c46fa27b4013d362afb	2021-10-12	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

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30778609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769995

PDB ID

Not Available

ChEBI ID

184032

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Buprenorphine glucuronide (HMDB0060928)

MOL for HMDB0060928 (Buprenorphine glucuronide)

3D MOL for HMDB0060928 (Buprenorphine glucuronide)

3D SDF for HMDB0060928 (Buprenorphine glucuronide)

3D-SDF for HMDB0060928 (Buprenorphine glucuronide)

PDB for HMDB0060928 (Buprenorphine glucuronide)

3D PDB for HMDB0060928 (Buprenorphine glucuronide)

SMILES for HMDB0060928 (Buprenorphine glucuronide)

INCHI for HMDB0060928 (Buprenorphine glucuronide)

Structure for HMDB0060928 (Buprenorphine glucuronide)

3D Structure for HMDB0060928 (Buprenorphine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra