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Showing metabocard for Buprenorphine 3-beta-D-Glucuronide (HMDB0249443)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:57:15 UTC
Update Date2021-09-26 23:00:20 UTC
HMDB IDHMDB0249443
Secondary Accession NumbersNone
Metabolite Identification
Common NameBuprenorphine 3-beta-D-Glucuronide
Description6-{[3-(cyclopropylmethyl)-16-(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 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 very few articles have been published on 6-{[3-(cyclopropylmethyl)-16-(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. This compound has been identified in human blood as reported by (PMID: 31557052 ). Buprenorphine 3-beta-d-glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buprenorphine 3-beta-D-Glucuronide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)


  Mrv1652309112105572D          

 46 53  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)

HMDB0249443
     RDKit          3D
Buprenorphine 3-beta-D-Glucuronide
 95102  0  0  0  0  0  0  0  0999 V2000
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 45 95  1  0
M  END
Download

3D SDF for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)


  Mrv1652309112105572D          

 46 53  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0249443

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C4

> <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)

> <INCHI_KEY>
CZULHKGIAJASAA-UHFFFAOYSA-N

> <FORMULA>
C35H49NO10

> <MOLECULAR_WEIGHT>
643.774

> <EXACT_MASS>
643.335646782

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.39248191329003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]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>
158.38

> <JCHEM_REFRACTIVITY>
163.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)

HMDB0249443
     RDKit          3D
Buprenorphine 3-beta-D-Glucuronide
 95102  0  0  0  0  0  0  0  0999 V2000
   -1.2281   -1.7666   -3.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3939    0.6808   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    1.0400   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4925    6.4914    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    5.1947    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    7.4119   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    6.1161    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    0.4294   -2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  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  0
 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  0
 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  0
 17 71  1  0
 17 72  1  0
 19 73  1  0
 20 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 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  0
M  END
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PDB for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.760  -2.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.218  -1.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.659  -0.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.777  -1.636   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.675   0.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.117   0.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.234  -0.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.949  -1.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.510  -2.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.516  -1.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.159  -0.344   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.859   0.928   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.518  -0.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.243  -1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.830  -3.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.203  -5.157   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.671  -5.365   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.826  -3.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.226  -3.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.399  -2.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.654  -1.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.108   0.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.631   0.583   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.500  -0.508   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.860  -2.046   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.319   2.091   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.856   2.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.707   1.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.245   2.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.932   3.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.082   4.566   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.544   4.082   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.769   6.074   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.307   6.557   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.919   7.098   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.530   4.025   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.095   1.009   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.019   0.042   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.387   0.938   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.604  -6.474   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.109  -6.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.629  -6.532   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.999  -5.037   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.864   2.468   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.533   3.242   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.133   1.789   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7   46                                             
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14   18                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13   44                                             
CONECT   13   12   14   39                                                  
CONECT   14   13    9   15   21                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   40                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30                                                            
CONECT   37   29                                                            
CONECT   38   28                                                            
CONECT   39   22   13                                                       
CONECT   40   17   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   43                                                       
CONECT   43   42   41                                                       
CONECT   44   12   45                                                       
CONECT   45   44                                                            
CONECT   46    5                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END
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3D PDB for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)

COMPND    HMDB0259612
HETATM    1  C1  UNL     1      -0.389  -2.518  -3.032  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.086  -2.609  -1.873  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.445  -1.407  -1.368  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.358  -0.698  -2.361  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.935   0.577  -1.725  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.200   0.884  -0.429  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.380  -0.192   0.587  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.433  -1.522  -0.174  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.426  -2.724   0.636  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.174  -3.160   1.325  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.183  -2.248   1.824  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.284  -3.885   0.246  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.112  -5.048   1.248  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.118  -4.462  -1.107  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.777  -3.560   0.392  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.313   2.302   0.027  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.327   2.756   1.069  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.030   2.215   0.941  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.132   2.599   1.667  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.357   1.950   1.434  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.459   0.924   0.478  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.620   0.245   0.196  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.875   0.422   0.768  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.303  -0.812   1.252  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.522  -0.774   1.877  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.144  -2.127   1.726  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.580  -3.073   1.119  1.00  0.00           O  
HETATM   28  O6  UNL     1       8.397  -2.377   2.269  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.491   0.210   1.258  1.00  0.00           C  
HETATM   30  O7  UNL     1       8.814  -0.201   1.367  1.00  0.00           O  
HETATM   31  C24 UNL     1       7.162   0.237  -0.238  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.102   0.977  -0.941  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.807   0.904  -0.352  1.00  0.00           C  
HETATM   34  O9  UNL     1       5.919   2.289  -0.351  1.00  0.00           O  
HETATM   35  C26 UNL     1       1.337   0.537  -0.255  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.208   1.255   0.068  1.00  0.00           C  
HETATM   37  C28 UNL     1      -0.800   0.808  -0.905  1.00  0.00           C  
HETATM   38  C29 UNL     1      -0.495   1.580  -2.122  1.00  0.00           C  
HETATM   39  C30 UNL     1      -0.981   3.013  -1.887  1.00  0.00           C  
HETATM   40  N1  UNL     1      -2.143   3.113  -1.109  1.00  0.00           N  
HETATM   41  C31 UNL     1      -3.104   3.979  -1.598  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.349   4.095  -0.770  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.388   4.571   0.614  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.892   5.468  -0.461  1.00  0.00           C  
HETATM   45  C35 UNL     1      -0.363  -0.621  -0.859  1.00  0.00           C  
HETATM   46  O10 UNL     1       0.944  -0.391  -1.260  1.00  0.00           O  
HETATM   47  H1  UNL     1      -0.081  -3.553  -3.405  1.00  0.00           H  
HETATM   48  H2  UNL     1       0.555  -1.945  -2.984  1.00  0.00           H  
HETATM   49  H3  UNL     1      -0.950  -2.122  -3.918  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.055  -0.629  -3.368  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.266  -1.392  -2.407  1.00  0.00           H  
HETATM   52  H6  UNL     1      -2.758   1.398  -2.438  1.00  0.00           H  
HETATM   53  H7  UNL     1      -4.007   0.527  -1.543  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.363   0.019   1.101  1.00  0.00           H  
HETATM   55  H9  UNL     1      -1.626  -0.162   1.366  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.513  -1.487  -0.561  1.00  0.00           H  
HETATM   57  H11 UNL     1      -1.451  -3.951   2.057  1.00  0.00           H  
HETATM   58  H12 UNL     1      -0.401  -3.579   0.686  1.00  0.00           H  
HETATM   59  H13 UNL     1      -0.783  -2.360   2.032  1.00  0.00           H  
HETATM   60  H14 UNL     1      -4.023  -1.860   1.477  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.333  -4.620   2.244  1.00  0.00           H  
HETATM   62  H16 UNL     1      -3.990  -5.722   1.037  1.00  0.00           H  
HETATM   63  H17 UNL     1      -2.163  -5.563   1.138  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.478  -3.782  -1.906  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.174  -4.974  -1.324  1.00  0.00           H  
HETATM   66  H20 UNL     1      -3.880  -5.322  -1.182  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.295  -4.451  -0.079  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.090  -2.702  -0.219  1.00  0.00           H  
HETATM   69  H23 UNL     1      -5.113  -3.568   1.430  1.00  0.00           H  
HETATM   70  H24 UNL     1      -3.314   2.430   0.453  1.00  0.00           H  
HETATM   71  H25 UNL     1      -1.305   3.864   1.053  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.725   2.456   2.061  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.011   3.378   2.381  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.230   2.238   1.991  1.00  0.00           H  
HETATM   75  H29 UNL     1       4.927   1.210   1.544  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.436  -0.606   2.982  1.00  0.00           H  
HETATM   77  H31 UNL     1       9.044  -2.998   1.763  1.00  0.00           H  
HETATM   78  H32 UNL     1       7.368   1.229   1.625  1.00  0.00           H  
HETATM   79  H33 UNL     1       9.298   0.169   0.583  1.00  0.00           H  
HETATM   80  H34 UNL     1       7.067  -0.803  -0.633  1.00  0.00           H  
HETATM   81  H35 UNL     1       8.317   0.459  -1.766  1.00  0.00           H  
HETATM   82  H36 UNL     1       5.393   0.604  -1.354  1.00  0.00           H  
HETATM   83  H37 UNL     1       5.582   2.613   0.521  1.00  0.00           H  
HETATM   84  H38 UNL     1      -0.836   1.289  -3.084  1.00  0.00           H  
HETATM   85  H39 UNL     1       0.630   1.681  -2.224  1.00  0.00           H  
HETATM   86  H40 UNL     1      -1.207   3.484  -2.893  1.00  0.00           H  
HETATM   87  H41 UNL     1      -0.128   3.662  -1.517  1.00  0.00           H  
HETATM   88  H42 UNL     1      -3.434   3.633  -2.630  1.00  0.00           H  
HETATM   89  H43 UNL     1      -2.703   5.015  -1.848  1.00  0.00           H  
HETATM   90  H44 UNL     1      -5.157   3.380  -1.118  1.00  0.00           H  
HETATM   91  H45 UNL     1      -5.102   4.032   1.293  1.00  0.00           H  
HETATM   92  H46 UNL     1      -3.439   4.852   1.102  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.284   6.367  -0.691  1.00  0.00           H  
HETATM   94  H48 UNL     1      -5.980   5.659  -0.561  1.00  0.00           H  
HETATM   95  H49 UNL     1      -0.200  -1.002   0.203  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
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SMILES for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)

COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C4
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INCHI for HMDB0249443 (Buprenorphine 3-beta-D-Glucuronide)

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)
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Synonyms
ValueSource
6-{[3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1,.0,.0,.0,]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Buprenorphine 3-b-D-glucuronideGenerator
Buprenorphine 3-β-D-glucuronideGenerator
Chemical FormulaC35H49NO10
Average Molecular Weight643.774
Monoisotopic Molecular Weight643.335646782
IUPAC Name6-{[3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C4
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)
InChI KeyCZULHKGIAJASAA-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.94ALOGPS
logP-0.65ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)9.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.38 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity163.77 m³·mol⁻¹ChemAxon
Polarizability68.39 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-270.01130932474
DeepCCS[M+Na]+244.6730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54785.8Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54557.4Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55874.3Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #2COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54746.6Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #2COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54554.7Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #2COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55889.6Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #3COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54754.7Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #3COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54558.2Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #3COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55878.2Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #4COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54760.0Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #4COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54547.1Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #4COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55891.8Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54710.1Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54604.0Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55894.3Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54608.7Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54657.7Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55683.0Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54588.2Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54647.5Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55716.6Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54620.7Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54608.4Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55678.7Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54630.4Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54604.8Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55674.1Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54632.1Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54605.3Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55679.9Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54596.3Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54641.3Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55715.2Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #6COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54621.4Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #6COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54588.3Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #6COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55681.6Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54620.4Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54619.4Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55726.5Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54580.9Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54651.1Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55711.7Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54637.1Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54571.4Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55689.8Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54518.4Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54678.6Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55472.2Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54505.3Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54654.3Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55508.4Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54494.8Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54682.8Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55471.6Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54515.4Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54687.1Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55472.3Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54526.4Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54630.4Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55437.9Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #5COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54526.9Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #5COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54668.8Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #5COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55487.3Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #6COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54540.9Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #6COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54616.9Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #6COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55443.8Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54499.3Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54661.1Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55503.9Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54509.8Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54704.9Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55543.1Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54546.5Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54607.2Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,3TMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55480.1Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55003.0Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54785.5Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55928.7Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #2COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54968.8Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #2COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54772.5Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #2COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55972.9Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #3COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54975.1Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #3COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54772.6Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #3COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55960.5Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #4COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54982.7Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #4COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54770.0Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #4COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55975.0Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54948.8Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O54819.2Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,1TBDMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55971.5Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55067.0Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55048.2Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #1COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55765.6Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55045.3Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55038.2Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #10COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55826.9Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55078.0Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55001.2Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #2COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55765.8Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55079.9Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54990.5Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #3COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55754.9Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55088.5Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55003.6Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #4COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55766.5Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55049.5Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55029.3Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #5COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C5=C4C3(CCN1CC1CC1)C2O55826.8Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #6COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55058.2Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #6COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O54978.9Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #6COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55800.5Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55058.8Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55016.0Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #7COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55840.4Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55024.3Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55032.7Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #8COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C5=C4C3(CCN1CC1CC1)C2O55820.8Standard polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55078.3Semi standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O54969.0Standard non polar33892256
Buprenorphine 3-beta-D-Glucuronide,2TBDMS,isomer #9COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O55804.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buprenorphine 3-beta-D-Glucuronide 10V, Positive-QTOFsplash10-0006-0000009000-190f05085b554a4decbe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buprenorphine 3-beta-D-Glucuronide 20V, Positive-QTOFsplash10-0006-0000039000-fe79db8084a28b57f4a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buprenorphine 3-beta-D-Glucuronide 40V, Positive-QTOFsplash10-0006-4200239000-8b0cf5340349ad7ff7be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buprenorphine 3-beta-D-Glucuronide 10V, Negative-QTOFsplash10-0006-0000009000-570698fc0e829bc911442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buprenorphine 3-beta-D-Glucuronide 20V, Negative-QTOFsplash10-0006-4100459000-305b8e01056ba6a3749f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Buprenorphine 3-beta-D-Glucuronide 40V, Negative-QTOFsplash10-0a4i-9000140000-f610bbadaf7e4fd2be182021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID22546749
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]