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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-12 17:33:25 UTC

Update Date

2019-07-23 07:14:34 UTC

HMDB ID

HMDB0060547

Secondary Accession Numbers

HMDB60547

Metabolite Identification

Common Name

Hydroxybuprenorphine

Description

Hydroxybuprenorphine is a metabolite of Buprenorphine. Buprenorphine is a semi-synthetic opioid that is used to treat opioid addiction in higher dosages (>2 mg), to control moderate acute pain in non-opioid-tolerant individuals in lower dosages (~200 Âµg), and to control moderate chronic pain in dosages ranging from 20â€“70 Âµg/hour. It is available in a variety of formulations: Subutex, Suboxone (buprenorphine HCl and naloxone HCl; typically used for opioid addiction), Temgesic (sublingual tablets for moderate to severe pain), Buprenex (solutions for injection often used for acute pain in primary-care settings), Norspan and Butrans (transdermal preparations used for chronic pain). (Wikipedia)

Structure

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

  Mrv1652306061823282D          

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M  END

HMDB0060547
     RDKit          3D
Hydroxybuprenorphine
 76 82  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652306061823282D          

 35 41  0  0  0  0            999 V2000
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 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 13 27  1  0  0  0  0
 19 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060547

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O)C4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO5/c1-25(2,3)26(4,33)19-14-27-10-11-29(19,34-5)24-28(27)12-13-30(15-16-6-7-16)23(27)21(32)17-8-9-18(31)22(35-24)20(17)28/h8-9,16,19,21,23-24,31-33H,6-7,10-15H2,1-5H3

> <INCHI_KEY>
PORXCRSLPBANJT-UHFFFAOYSA-N

> <FORMULA>
C29H41NO5

> <MOLECULAR_WEIGHT>
483.649

> <EXACT_MASS>
483.298473424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.09401454615097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-triene-11,20-diol

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
2.6500225530127106

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.760866021678734

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.003814253686262

> <JCHEM_PKA_STRONGEST_BASIC>
9.272581625924289

> <JCHEM_POLAR_SURFACE_AREA>
82.39000000000001

> <JCHEM_REFRACTIVITY>
132.9698

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-triene-11,20-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060547
     RDKit          3D
Hydroxybuprenorphine
 76 82  0  0  0  0  0  0  0  0999 V2000
   -2.3881    1.6386    2.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    2.0029    1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    1.3691    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.0123   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.4074   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.4059   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.6475   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.1223    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.6030    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -0.1783   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.0361    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -2.0657    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -2.2733    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -2.5377    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -2.9582   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.0975   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.9760   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.5387   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    2.2791   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    3.4870   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    4.6830   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    4.6445    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    5.8191    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.4262    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    2.3539    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    1.0881    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.4151    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -0.8305    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.0859   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.4125   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -3.2023   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -2.7277   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.7633   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    1.6013    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    3.0066    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    2.2375    3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    2.0446    3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.5991    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    3.0991   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    2.0098   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.8339   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.2150   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.4186    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -1.0636   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.5358    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.1687   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.7042   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.9769   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.8464    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.9864    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.7999   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -1.3539    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.6474    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -3.0069    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -3.3166    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -2.6373   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -3.1470   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -3.9945   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.5755   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.0539   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.0568   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.5450   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    5.6415   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    5.7811    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.1788    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.1229    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.7420    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -0.7536    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -2.5695   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -2.9626   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -4.3395   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.7831   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -3.4895   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -3.5622   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -1.8177   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    1.0659    2.4865 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
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 26 34  1  0
 34 35  1  0
  8  3  1  0
 29 16  1  0
 33 31  1  0
 34  3  1  0
 26  6  1  0
 25 19  1  0
 35 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
M  END

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  C   UNK     0      16.165   1.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.758   0.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.228   2.276   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.287  -0.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.351   0.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.821   1.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.944  -0.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.665  -1.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.261  -2.817   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.266  -1.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.894  -0.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.601   0.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.292  -0.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.024  -1.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.596  -3.514   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.961  -5.035   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.466  -5.237   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.616  -3.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.055  -3.750   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.247  -2.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.472  -1.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.939   0.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.497   0.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.393  -0.496   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.745  -1.998   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.192   2.041   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.188   0.916   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.351  -5.079   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.423  -6.321   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.964  -5.960   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.519  -6.377   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.880  -4.917   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.606   2.410   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.306   3.165   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.880  -1.068   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   35                                             
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   33                                             
CONECT   13   12   14   27                                                  
CONECT   14   13    9   15   21                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22   13                                                       
CONECT   28   19                                                            
CONECT   29   17   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   32                                                       
CONECT   32   31   30                                                       
CONECT   33   12   34                                                       
CONECT   34   33                                                            
CONECT   35    5                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

COMPND    HMDB0060547
HETATM    1  C1  UNL     1      -2.388   1.639   2.989  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.392   2.003   1.679  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.488   1.369   0.843  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.431   2.012  -0.524  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.341   1.407  -1.375  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.413   0.406  -0.566  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.600  -0.647  -0.186  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.710  -0.122   0.710  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.052  -0.603   0.359  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.606  -0.178  -0.983  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.021  -0.036   1.240  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.327  -2.066   0.534  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.804  -2.273   0.146  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.218  -2.538   1.956  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.566  -2.958  -0.427  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.624  -0.097  -1.289  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.632   0.976  -1.648  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.929   0.539  -1.316  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.350   2.279  -1.018  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.811   3.487  -1.450  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.397   4.683  -0.825  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.496   4.644   0.256  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.088   5.819   0.869  1.00  0.00           O  
HETATM   24  C20 UNL     1       1.022   3.426   0.702  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.483   2.354   0.042  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.966   1.088   0.660  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.051   0.415   1.378  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.651  -0.831   0.770  1.00  0.00           C  
HETATM   29  N1  UNL     1       2.357  -1.086  -0.561  1.00  0.00           N  
HETATM   30  C25 UNL     1       2.264  -2.412  -0.950  1.00  0.00           C  
HETATM   31  C26 UNL     1       3.506  -3.202  -1.111  1.00  0.00           C  
HETATM   32  C27 UNL     1       4.482  -2.728  -2.186  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.884  -2.763  -0.749  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.148   1.601   1.503  1.00  0.00           C  
HETATM   35  O5  UNL     1       0.137   3.007   1.704  1.00  0.00           O  
HETATM   36  H1  UNL     1      -3.220   2.237   3.474  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.487   2.045   3.543  1.00  0.00           H  
HETATM   38  H3  UNL     1      -2.575   0.599   3.262  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.168   3.099  -0.310  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.344   2.010  -1.100  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.794   0.834  -2.253  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.200   2.215  -1.843  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.007  -1.419   0.335  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.947  -1.064  -1.132  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.468  -0.536   1.716  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.857  -0.169  -1.790  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.274   0.704  -0.944  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.326  -0.977  -1.364  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.242   0.846   0.903  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.301  -2.986   0.880  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.924  -2.800  -0.812  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.399  -1.354   0.268  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.052  -1.647   2.599  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.151  -3.007   2.350  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.442  -3.317   2.099  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.685  -2.637  -1.477  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.533  -3.147  -0.098  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.030  -3.994  -0.434  1.00  0.00           H  
HETATM   59  H24 UNL     1       1.268  -0.575  -2.223  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.653   1.054  -2.765  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.612   1.057  -1.776  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.493   3.545  -2.268  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.765   5.642  -1.168  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.445   5.781   1.639  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.866   1.179   1.578  1.00  0.00           H  
HETATM   66  H31 UNL     1       1.779   0.123   2.442  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.362  -1.742   1.393  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.733  -0.754   0.956  1.00  0.00           H  
HETATM   69  H34 UNL     1       1.586  -2.570  -1.856  1.00  0.00           H  
HETATM   70  H35 UNL     1       1.686  -2.963  -0.120  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.408  -4.339  -1.089  1.00  0.00           H  
HETATM   72  H37 UNL     1       4.263  -1.783  -2.678  1.00  0.00           H  
HETATM   73  H38 UNL     1       4.911  -3.489  -2.857  1.00  0.00           H  
HETATM   74  H39 UNL     1       5.642  -3.562  -0.480  1.00  0.00           H  
HETATM   75  H40 UNL     1       5.151  -1.818  -0.265  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.063   1.066   2.487  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    8   34
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   16   26
CONECT    7    8   43   44
CONECT    8    9   45
CONECT    9   10   11   12
CONECT   10   46   47   48
CONECT   11   49
CONECT   12   13   14   15
CONECT   13   50   51   52
CONECT   14   53   54   55
CONECT   15   56   57   58
CONECT   16   17   29   59
CONECT   17   18   19   60
CONECT   18   61
CONECT   19   20   20   25
CONECT   20   21   62
CONECT   21   22   22   63
CONECT   22   23   24
CONECT   23   64
CONECT   24   25   25   35
CONECT   25   26
CONECT   26   27   34
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   30
CONECT   30   31   69   70
CONECT   31   32   33   71
CONECT   32   33   72   73
CONECT   33   74   75
CONECT   34   35   76
END

HMDB0060547
     RDKit          3D
Hydroxybuprenorphine
 76 82  0  0  0  0  0  0  0  0999 V2000
   -2.3881    1.6386    2.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    2.0029    1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    1.3691    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.0123   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.4074   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.4059   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.6475   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.1223    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.6030    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -0.1783   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.0361    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -2.0657    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -2.2733    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -2.5377    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -2.9582   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.0975   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.9760   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.5387   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    2.2791   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    3.4870   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    4.6830   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    4.6445    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    5.8191    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.4262    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    2.3539    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    1.0881    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.4151    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -0.8305    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.0859   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.4125   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -3.2023   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -2.7277   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.7633   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    1.6013    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    3.0066    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    2.2375    3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    2.0446    3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.5991    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    3.0991   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    2.0098   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.8339   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.2150   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.4186    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -1.0636   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.5358    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.1687   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.7042   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.9769   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.8464    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.9864    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.7999   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -1.3539    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.6474    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -3.0069    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -3.3166    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -2.6373   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -3.1470   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -3.9945   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.5755   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.0539   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.0568   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.5450   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    5.6415   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    5.7811    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.1788    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.1229    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.7420    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -0.7536    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -2.5695   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -2.9626   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -4.3395   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.7831   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -3.4895   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -3.5622   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -1.8177   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    1.0659    2.4865 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
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 26 34  1  0
 34 35  1  0
  8  3  1  0
 29 16  1  0
 33 31  1  0
 34  3  1  0
 26  6  1  0
 25 19  1  0
 35 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₁NO₅

Average Molecular Weight

483.649

Monoisotopic Molecular Weight

483.298473424

IUPAC Name

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-triene-11,20-diol

Traditional Name

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-triene-11,20-diol

CAS Registry Number

Not Available

SMILES

COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O)C4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

InChI Identifier

InChI=1S/C29H41NO5/c1-25(2,3)26(4,33)19-14-27-10-11-29(19,34-5)24-28(27)12-13-30(15-16-6-7-16)23(27)21(32)17-8-9-18(31)22(35-24)20(17)28/h8-9,16,19,21,23-24,31-33H,6-7,10-15H2,1-5H3

InChI Key

PORXCRSLPBANJT-UHFFFAOYSA-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
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Piperidine
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060547)

Organ

Kidney (HMDB: HMDB0060547)
Liver (HMDB: HMDB0060547)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060547)

Cellular substructure

Cytoplasm (HMDB: HMDB0060547)
Membrane (HMDB: HMDB0060547)

Source

Endogenous

Endogenous (HMDB: HMDB0060547)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.8	ALOGPS
logP	2.65	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.97 m³·mol⁻¹	ChemAxon
Polarizability	54.09 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
DeepCCS	[M-2H]-	243.926	30932474
DeepCCS	[M+Na]+	219.351	30932474
AllCCS	[M+H]+	213.2	32859911
AllCCS	[M+H-H2O]+	211.5	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	216.8	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxybuprenorphine,1TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1C(O)C4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3481.4	Semi standard non polar	33892256
Hydroxybuprenorphine,1TMS,isomer #2	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O[Si](C)(C)C)C4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3443.3	Semi standard non polar	33892256
Hydroxybuprenorphine,1TMS,isomer #3	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O)C4=CC=C(O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3567.0	Semi standard non polar	33892256
Hydroxybuprenorphine,2TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1C(O[Si](C)(C)C)C4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3397.1	Semi standard non polar	33892256
Hydroxybuprenorphine,2TMS,isomer #2	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1C(O)C4=CC=C(O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3507.8	Semi standard non polar	33892256
Hydroxybuprenorphine,2TMS,isomer #3	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O[Si](C)(C)C)C4=CC=C(O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3456.8	Semi standard non polar	33892256
Hydroxybuprenorphine,3TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1C(O[Si](C)(C)C)C4=CC=C(O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3451.4	Semi standard non polar	33892256
Hydroxybuprenorphine,1TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1C(O)C4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3719.7	Semi standard non polar	33892256
Hydroxybuprenorphine,1TBDMS,isomer #2	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)C4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3663.4	Semi standard non polar	33892256
Hydroxybuprenorphine,1TBDMS,isomer #3	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3798.3	Semi standard non polar	33892256
Hydroxybuprenorphine,2TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)C4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3844.9	Semi standard non polar	33892256
Hydroxybuprenorphine,2TBDMS,isomer #2	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1C(O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3962.8	Semi standard non polar	33892256
Hydroxybuprenorphine,2TBDMS,isomer #3	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)C4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3901.5	Semi standard non polar	33892256
Hydroxybuprenorphine,3TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)C4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	4084.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxybuprenorphine GC-MS ("Hydroxybuprenorphine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 10V, Positive-QTOF	splash10-014i-1000900000-d675c46f6f37d26a4aac	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 20V, Positive-QTOF	splash10-0aor-7000900000-ec95d529b0aaab20f1cb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 40V, Positive-QTOF	splash10-0a4i-9000000000-088c2e231b9ab9e923c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 10V, Negative-QTOF	splash10-001i-0000900000-7f0197f2b03030bed753	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 20V, Negative-QTOF	splash10-03e9-1002900000-66fabc889fa9153a9ed0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 40V, Negative-QTOF	splash10-01tc-4009400000-15a885d4fd9fc9d8b8fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 10V, Negative-QTOF	splash10-001i-0000900000-f056ac256cae50bbc4ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 20V, Negative-QTOF	splash10-001i-0000900000-627ee56ca99084452a78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 40V, Negative-QTOF	splash10-001i-0000900000-ef4782db7bc1e9453a86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 10V, Positive-QTOF	splash10-001i-0000900000-b2b0b3b2316ed0470317	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 20V, Positive-QTOF	splash10-001i-0000900000-52c8b3e88a2330f20121	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxybuprenorphine 40V, Positive-QTOF	splash10-001i-0000900000-096c748ab446f12975f6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74886496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134819270

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hydroxybuprenorphine (HMDB0060547)

MOL for HMDB0060547 (Hydroxybuprenorphine)

3D MOL for HMDB0060547 (Hydroxybuprenorphine)

3D SDF for HMDB0060547 (Hydroxybuprenorphine)

3D-SDF for HMDB0060547 (Hydroxybuprenorphine)

PDB for HMDB0060547 (Hydroxybuprenorphine)

3D PDB for HMDB0060547 (Hydroxybuprenorphine)

SMILES for HMDB0060547 (Hydroxybuprenorphine)

INCHI for HMDB0060547 (Hydroxybuprenorphine)

Structure for HMDB0060547 (Hydroxybuprenorphine)

3D Structure for HMDB0060547 (Hydroxybuprenorphine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra