Hmdb loader

Showing metabocard for Hydromorphone-3-beta-D-glucuronide (HMDB0341328)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:26:45 UTC
Update Date2022-09-22 18:34:48 UTC
HMDB IDHMDB0341328
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydromorphone-3-beta-D-glucuronide
DescriptionHydromorphone-3-beta-D-glucuronide belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review very few articles have been published on Hydromorphone-3-beta-D-glucuronide.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)

  Mrv1652309092223052D          

 41 46  0  0  1  0            999 V2000
    1.7669   -0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5367   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    0.4613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9565   -0.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    1.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9885    1.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    2.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    0.8795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3507    0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686    1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3347   -0.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9725    0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8763    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    2.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    2.2911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8737    3.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    1.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1391    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  6  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  4 27  1  0  0  0  0
 28 27  1  6  0  0  0
  2 28  1  0  0  0  0
 28 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
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
Download

3D MOL for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)

Download
3D SDF for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)
  Mrv1652309092223052D          

 41 46  0  0  1  0            999 V2000
    1.7669   -0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5367   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    0.4613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9565   -0.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    1.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9885    1.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    2.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    0.8795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3507    0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686    1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3347   -0.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9725    0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8763    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    2.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    2.2911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8737    3.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    1.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1391    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  6  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  4 27  1  0  0  0  0
 28 27  1  6  0  0  0
  2 28  1  0  0  0  0
 28 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
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341328

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12OC3=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22+,23-/m0/s1

> <INCHI_KEY>
VLSHIBYUEOPPRX-NSSRKTJTSA-N

> <FORMULA>
C23H27NO9

> <MOLECULAR_WEIGHT>
461.467

> <EXACT_MASS>
461.168581453

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.1774062479064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17R)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.8650734595984386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216781866073063

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.683322542235976

> <JCHEM_PKA_STRONGEST_BASIC>
8.585400471940162

> <JCHEM_POLAR_SURFACE_AREA>
145.99

> <JCHEM_REFRACTIVITY>
110.27419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17R)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)
Download
PDB for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       3.298  -1.351   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.228   0.187   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.735  -0.188   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.598   1.143   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.086   1.566   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.169   0.471   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.659   0.861   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       9.252  -0.624   0.000  0.00  0.00           H+0
HETATM    9  O   UNK     0      10.066   2.346   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.555   2.737   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      13.045   3.127   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      11.962   4.222   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.452   4.612   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.879   5.317   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.638   1.642   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      13.721   0.547   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      14.128   2.032   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.232   0.156   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      11.825  -1.329   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      13.314  -0.939   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.742  -0.234   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      11.149   1.251   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      10.335  -1.719   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.529   3.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.472   4.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.945   3.902   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.632   2.341   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.231   1.752   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.636   1.286   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.127   2.228   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.567   3.799   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.535   4.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.137   4.277   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.631   5.731   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       3.634   4.865   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.584   2.874   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.993   3.496   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       1.134   2.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.552   0.707   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.744  -0.329   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.452  -1.841   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   21                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    7   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26    4   28                                                  
CONECT   28   27    2   29   36                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33   26                                                       
CONECT   36   33   28   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

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3D PDB for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)
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SMILES for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)
[H][C@@]12OC3=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
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INCHI for HMDB0341328 (Hydromorphone-3-beta-D-glucuronide)
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22+,23-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hydromorphone-3-b-D-glucuronideGenerator
Hydromorphone-3-β-D-glucuronideGenerator
Hydromorphone-3-glucuronideMeSH
Chemical FormulaC23H27NO9
Average Molecular Weight461.467
Monoisotopic Molecular Weight461.168581453
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17R)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17R)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12OC3=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
InChI Identifier
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22+,23-/m0/s1
InChI KeyVLSHIBYUEOPPRX-NSSRKTJTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassMorphinans  
Sub ClassNot Available
Direct ParentMorphinans  
Alternative Parents
Substituents
  • Morphinan
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Phenolic glycoside
    • 

  • Phenanthrene
    • 

  • O-glucuronide
    • 

  • 1-o-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Isoquinolone
    • 

  • Tetralin
    • 

  • Coumaran
    • 

  • Beta-hydroxy acid
    • 

  • Aralkylamine
    • 

  • Alkyl aryl ether
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Piperidine
    • 

  • Pyran
    • 

  • Secondary alcohol
    • 

  • Tertiary aliphatic amine
    • 

  • Amino acid or derivatives
    • 

  • Tertiary amine
    • 

  • Ketone
    • 

  • Amino acid
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Ether
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Aldehyde
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP-2.9ChemAxon
pKa (Strongest Acidic)2.68ChemAxon
pKa (Strongest Basic)8.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area145.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity110.27 m³·mol⁻¹ChemAxon
Polarizability45.18 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8654826  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10479418  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]