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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:51 UTC

HMDB ID

HMDB0015057

Secondary Accession Numbers

HMDB15057

Metabolite Identification

Common Name

Buprenorphine

Description

Buprenorphine, also known as buprenorfina or temgesic, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. In humans, buprenorphine is involved in the buprenorphine action pathway. Buprenorphine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Buprenorphine.

Structure

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

644073
  Mrv0541 02231215062D          

 34 40  0  0  1  0            999 V2000
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    6.3944   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1420    1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HMDB0015057
     RDKit          3D
Buprenorphine
 75 81  0  0  0  0  0  0  0  0999 V2000
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M  END

644073
  Mrv0541 02231215062D          

 34 40  0  0  1  0            999 V2000
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 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  1  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015057

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1

> <INCHI_KEY>
RMRJXGBAOAMLHD-IHFGGWKQSA-N

> <FORMULA>
C29H41NO4

> <MOLECULAR_WEIGHT>
467.6401

> <EXACT_MASS>
467.303558805

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.11389565315854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-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-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.5498807580676903

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298024374194792

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.503441933795022

> <JCHEM_PKA_STRONGEST_BASIC>
12.535459044638307

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
131.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buprenorphine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015057
     RDKit          3D
Buprenorphine
 75 81  0  0  0  0  0  0  0  0999 V2000
   -2.7731   -3.3254    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -2.0541    0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -1.3974    0.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9496   -1.2380    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.2844    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    0.0394    0.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6085    0.7844   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.0126   -0.1802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1084    0.5966    0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2707    0.8963    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.4270    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7170   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254    2.2574   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.2081   -2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    2.8870   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.7594    0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0310   -0.0513    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.4810    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -2.3172    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.6450    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -4.1142    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -5.4137    1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -3.2679    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.0306    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.2578   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3031   -1.1616   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -0.0859   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    1.0331   -1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.2611   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    2.2045   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    3.4163   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    2.8512   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.0544   -0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1324   -3.3475   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -3.4129    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -4.0743    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -3.6342    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.0028    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -2.2630    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.6426    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.6990    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    1.0195   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.7610    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -0.3421   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    1.2368    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.0904    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    1.7489    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.3893    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    2.6133   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    3.1666    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.4936    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.2311   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.2213   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.9146   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    3.6996   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    3.3574    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.6993   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    1.7145    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.4398    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    0.0049    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -1.9540    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -4.3091    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -5.7350    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.1372   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -2.1502   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.2606   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.5524   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    3.0215   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    2.6382   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.2453   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    3.3232   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    4.3980   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.3777   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    3.3950    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.1167   -1.4924 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  1
  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
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
  8  3  1  0
 28 16  1  0
 32 30  1  0
 33  3  1  0
 25  6  1  0
 24 18  1  0
 34 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  1
 17 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  6
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 644073                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.041  -4.202   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.936  -4.522   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.504  -0.211   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.181  -4.522   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.598   2.194   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.598  -0.473   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.828  -1.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.138  -3.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.598  -3.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.909  -1.807   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.138  -0.473   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.828   0.861   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.711  -1.191   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.129  -2.354   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.059  -0.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.288  -1.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.288   0.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.504  -1.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.041   2.471   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.518  -0.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.518  -3.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.045   2.868   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.100  -1.807   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.185   4.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.504  -3.402   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.978  -0.473   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.978  -3.140   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.512   5.904   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.101   5.764   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.138  -5.904   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.208  -1.807   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.695  -1.807   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.100  -3.402   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.100  -0.211   0.000  0.00  0.00           C+0
CONECT    1    9   21                                                       
CONECT    2    8   30                                                       
CONECT    3   18                                                            
CONECT    4   27                                                            
CONECT    5   12   19   22                                                  
CONECT    6    7   11   12   13                                             
CONECT    7    6    9   15   16                                             
CONECT    8    2    9   10   14                                             
CONECT    9    1    7    8                                                  
CONECT   10    8   11   18                                                  
CONECT   11    6   10                                                       
CONECT   12    5    6   17                                                  
CONECT   13    6   14                                                       
CONECT   14    8   13                                                       
CONECT   15    7   19                                                       
CONECT   16    7   20   21                                                  
CONECT   17   12   20                                                       
CONECT   18    3   10   23   25                                             
CONECT   19    5   15                                                       
CONECT   20   16   17   26                                                  
CONECT   21    1   16   27                                                  
CONECT   22    5   24                                                       
CONECT   23   18   32   33   34                                             
CONECT   24   22   28   29                                                  
CONECT   25   18                                                            
CONECT   26   20   31                                                       
CONECT   27    4   21   31                                                  
CONECT   28   24   29                                                       
CONECT   29   24   28                                                       
CONECT   30    2                                                            
CONECT   31   26   27                                                       
CONECT   32   23                                                            
CONECT   33   23                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

COMPND    HMDB0015057
HETATM    1  C1  UNL     1      -2.773  -3.325   0.982  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.763  -2.054   0.489  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.561  -1.397   0.472  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.950  -1.238   1.829  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.196  -0.284   1.767  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.568   0.039   0.340  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.609   0.784  -0.250  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.848  -0.013  -0.180  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.108   0.597   0.275  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.271   0.896   1.718  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.090  -0.427   0.027  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.612   1.717  -0.601  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.925   2.257  -0.042  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.937   1.208  -2.009  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.711   2.887  -0.756  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.871   0.759   0.246  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.031  -0.051   0.805  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.730  -1.481   1.001  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.489  -2.317   1.773  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.058  -3.645   1.992  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.864  -4.114   1.431  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.467  -5.414   1.662  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.088  -3.268   0.645  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.593  -2.031   0.497  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.727  -1.258  -0.418  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.303  -1.162  -1.769  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.324  -0.086  -1.949  1.00  0.00           C  
HETATM   28  N1  UNL     1       2.233   1.033  -1.118  1.00  0.00           N  
HETATM   29  C25 UNL     1       2.768   2.261  -1.455  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.280   2.205  -1.471  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.068   3.416  -1.808  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.097   2.851  -0.420  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.564  -2.054  -0.440  1.00  0.00           C  
HETATM   34  O4  UNL     1      -0.132  -3.347  -0.055  1.00  0.00           O  
HETATM   35  H1  UNL     1      -2.437  -3.413   2.034  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.311  -4.074   0.310  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.861  -3.634   1.024  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.676  -1.003   2.637  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.571  -2.263   2.115  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.994  -0.643   2.403  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.122   0.699   2.225  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.270   1.019  -1.308  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.617   1.761   0.260  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.048  -0.342  -1.259  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.413   1.237   2.279  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.766   0.090   2.301  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.016   1.749   1.792  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.805  -0.389   0.697  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.533   2.613  -0.915  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.780   3.167   0.580  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.522   1.494   0.464  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.064   1.231  -2.671  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.438   0.221  -1.966  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.687   1.915  -2.425  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.346   3.700  -1.237  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.371   3.357   0.177  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.928   2.699  -1.510  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.784   1.714   0.779  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.362   0.440   1.754  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.890   0.005   0.104  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.414  -1.954   2.211  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.653  -4.309   2.598  1.00  0.00           H  
HETATM   63  H29 UNL     1       0.604  -5.735   1.249  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.525  -1.137  -2.582  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.830  -2.150  -1.971  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.386   0.261  -3.008  1.00  0.00           H  
HETATM   67  H33 UNL     1       3.339  -0.552  -1.772  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.467   3.022  -0.699  1.00  0.00           H  
HETATM   69  H35 UNL     1       2.452   2.638  -2.460  1.00  0.00           H  
HETATM   70  H36 UNL     1       4.715   1.245  -1.865  1.00  0.00           H  
HETATM   71  H37 UNL     1       6.002   3.323  -2.391  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.552   4.398  -1.989  1.00  0.00           H  
HETATM   73  H39 UNL     1       6.058   2.378  -0.081  1.00  0.00           H  
HETATM   74  H40 UNL     1       4.597   3.395   0.397  1.00  0.00           H  
HETATM   75  H41 UNL     1      -0.942  -2.117  -1.492  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    8   33
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   16   25
CONECT    7    8   42   43
CONECT    8    9   44
CONECT    9   10   11   12
CONECT   10   45   46   47
CONECT   11   48
CONECT   12   13   14   15
CONECT   13   49   50   51
CONECT   14   52   53   54
CONECT   15   55   56   57
CONECT   16   17   28   58
CONECT   17   18   59   60
CONECT   18   19   19   24
CONECT   19   20   61
CONECT   20   21   21   62
CONECT   21   22   23
CONECT   22   63
CONECT   23   24   24   34
CONECT   24   25
CONECT   25   26   33
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29
CONECT   29   30   68   69
CONECT   30   31   32   70
CONECT   31   32   71   72
CONECT   32   73   74
CONECT   33   34   75
END

HMDB0015057
     RDKit          3D
Buprenorphine
 75 81  0  0  0  0  0  0  0  0999 V2000
   -2.7731   -3.3254    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -2.0541    0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -1.3974    0.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9496   -1.2380    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.2844    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    0.0394    0.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6085    0.7844   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.0126   -0.1802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1084    0.5966    0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2707    0.8963    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.4270    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7170   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254    2.2574   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.2081   -2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    2.8870   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.7594    0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0310   -0.0513    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.4810    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -2.3172    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.6450    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -4.1142    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -5.4137    1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -3.2679    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.0306    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.2578   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3031   -1.1616   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -0.0859   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    1.0331   -1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.2611   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    2.2045   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    3.4163   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    2.8512   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.0544   -0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1324   -3.3475   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -3.4129    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -4.0743    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -3.6342    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.0028    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -2.2630    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.6426    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.6990    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    1.0195   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.7610    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -0.3421   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    1.2368    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.0904    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    1.7489    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.3893    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    2.6133   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    3.1666    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.4936    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.2311   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.2213   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.9146   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    3.6996   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    3.3574    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.6993   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    1.7145    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.4398    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    0.0049    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -1.9540    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -4.3091    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -5.7350    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.1372   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -2.1502   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.2606   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.5524   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    3.0215   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    2.6382   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.2453   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    3.3232   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    4.3980   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.3777   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    3.3950    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.1167   -1.4924 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  1
  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
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
  8  3  1  0
 28 16  1  0
 32 30  1  0
 33  3  1  0
 25  6  1  0
 24 18  1  0
 34 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  1
 17 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Buprenorphine	ChEBI
17-Cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol	ChEBI
2-(N-Cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol	ChEBI
2-[3-Cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol	ChEBI
21-Cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine	ChEBI
Buprenorfina	ChEBI
Buprenorphinum	ChEBI
Temgesic	Kegg
17-Cyclopropylmethyl-4,5a-epoxy-7a-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol	Generator
17-Cyclopropylmethyl-4,5α-epoxy-7α-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol	Generator
2-(N-Cyclopropylmethyl-4,5a-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6a-yl)-3,3-dimethyl-2-butanol	Generator
2-(N-Cyclopropylmethyl-4,5α-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6α-yl)-3,3-dimethyl-2-butanol	Generator
21-Cyclopropyl-7a-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine	Generator
21-Cyclopropyl-7α-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine	Generator
Buprenophine	HMDB
Essex brand OF buprenorphine hydrochloride	HMDB
Key brand OF buprenorphine hydrochloride	HMDB
Reckitt benckiser brand OF buprenorphine hydrochloride	HMDB
Buprex	HMDB
Temgésic	HMDB
Buprenorphine hydrochloride	HMDB
Grünenthal brand OF buprenorphine	HMDB
Reckitt and colman brand 2 OF buprenorphine hydrochloride	HMDB
Buprenex	HMDB
Reckitt and colman brand 1 OF buprenorphine hydrochloride	HMDB
Schering plough brand OF buprenorphine hydrochloride	HMDB
Buprenorphine grünenthal brand	HMDB
Prefin	HMDB
RX-6029-m	HMDB
Schering-plough brand OF buprenorphine hydrochloride	HMDB
Grünenthal brand OF buprenorphine hydrochloride	HMDB
Hydrochloride, buprenorphine	HMDB
RX 6029 m	HMDB
Reckitt brand OF buprenorphine hydrochloride	HMDB
Subutex	HMDB

Chemical Formula

C₂₉H₄₁NO₄

Average Molecular Weight

467.6401

Monoisotopic Molecular Weight

467.303558805

IUPAC Name

(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-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-ol

Traditional Name

buprenorphine

CAS Registry Number

52485-79-7

SMILES

CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4

InChI Identifier

InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1

InChI Key

RMRJXGBAOAMLHD-IHFGGWKQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Azaspirodecane
Tetralin
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

morphinane alkaloid (CHEBI:3216 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015057)

Source

Exogenous

Exogenous (HMDB: HMDB0015057)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Buprenorphine Action Pathway (PathBank: SMP0000684)

Role

Industrial application

Kappa-opioid receptor agonist (HMDB: HMDB0015057)
Mu-opioid receptor agonist (HMDB: HMDB0015057)
Opioid analgesic (HMDB: HMDB0015057)
Delta-opioid receptor antagonist (HMDB: HMDB0015057)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.017 g/L	Not Available
LogP	3.8	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	209.7	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.53	ALOGPS
logP	3.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	12.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.76 m³·mol⁻¹	ChemAxon
Polarizability	53.11 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.392	31661259
DarkChem	[M-H]-	198.592	31661259
DeepCCS	[M-2H]-	250.444	30932474
DeepCCS	[M+Na]+	224.876	30932474
AllCCS	[M+H]+	210.9	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	215.4	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.13 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.92 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0628 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	56.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2430.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	146.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	724.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	529.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	233.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1012.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	482.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1391.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	355.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	212.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Buprenorphine,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)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	3222.4	Semi standard non polar	33892256
Buprenorphine,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[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	3278.0	Semi standard non polar	33892256
Buprenorphine,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[Si](C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	3276.8	Semi standard non polar	33892256
Buprenorphine,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)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	3470.2	Semi standard non polar	33892256
Buprenorphine,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[Si](C)(C)C(C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	3509.4	Semi standard non polar	33892256
Buprenorphine,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[Si](C)(C)C(C)(C)C)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5	3723.8	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Buprenorphine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00921	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00921	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00921

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

559124

KEGG Compound ID

C08007

BioCyc ID

CPD-22086

BiGG ID

Not Available

Wikipedia Link

Buprenorphine

METLIN ID

Not Available

PubChem Compound

644073

PDB ID

Not Available

ChEBI ID

3216

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

Bodkin JA, Zornberg GL, Lukas SE, Cole JO: Buprenorphine treatment of refractory depression. J Clin Psychopharmacol. 1995 Feb;15(1):49-57. [PubMed:7714228 ]
Huang P, Kehner GB, Cowan A, Liu-Chen LY: Comparison of pharmacological activities of buprenorphine and norbuprenorphine: norbuprenorphine is a potent opioid agonist. J Pharmacol Exp Ther. 2001 May;297(2):688-95. [PubMed:11303059 ]
Elkader A, Sproule B: Buprenorphine: clinical pharmacokinetics in the treatment of opioid dependence. Clin Pharmacokinet. 2005;44(7):661-80. [PubMed:15966752 ]
(). FDA label . .

Showing metabocard for Buprenorphine (HMDB0015057)

MOL for HMDB0015057 (Buprenorphine)

3D MOL for HMDB0015057 (Buprenorphine)

3D SDF for HMDB0015057 (Buprenorphine)

3D-SDF for HMDB0015057 (Buprenorphine)

PDB for HMDB0015057 (Buprenorphine)

3D PDB for HMDB0015057 (Buprenorphine)

SMILES for HMDB0015057 (Buprenorphine)

INCHI for HMDB0015057 (Buprenorphine)

Structure for HMDB0015057 (Buprenorphine)

3D Structure for HMDB0015057 (Buprenorphine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized