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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:45 UTC

Update Date

2020-02-26 21:39:19 UTC

HMDB ID

HMDB0013991

Secondary Accession Numbers

HMDB13991

Metabolite Identification

Common Name

5'-Hydroxylornoxicam

Description

5'-Hydroxylornoxicam belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on 5'-Hydroxylornoxicam.

Structure

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

HMDB0013991
     RDKit          3D
5'-Hydroxylornoxicam
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.1886   -1.9066    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5595    0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.2805   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    0.0916   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.9107   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -0.8177   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.7740   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.6499   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -1.5826   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.6499   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -0.5765   -2.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.2123   -2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.1285   -1.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.2773   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    2.0796   -1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    1.6242   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    2.7448   -1.3331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    2.3914   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    3.1114   -0.7164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    1.4059    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.0329    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.0908    1.4914 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9452   -1.2322    1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.6772    2.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.3706    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.5567    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.9843    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.5480    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -2.3970    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -2.2697   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.1099   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.9644   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    2.9243   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.9992    1.0514 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  3 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22  2  1  0
 13  7  1  0
 21 16  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 20 34  1  0
M  END

123251-89-8.mol
  Mrv0541 10051213412D          

 24 26  0  0  0  0            999 V2000
    1.8312    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.4222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -0.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    0.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    0.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013991

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClN3O5S2/c1-17-10(13(20)16-9-3-2-6(18)5-15-9)11(19)12-7(24(17,21)22)4-8(14)23-12/h2-5,18-19H,1H3,(H,15,16,20)

> <INCHI_KEY>
NQOMZUZLRFQVLR-UHFFFAOYSA-N

> <FORMULA>
C13H10ClN3O5S2

> <MOLECULAR_WEIGHT>
387.819

> <EXACT_MASS>
386.975039532

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59320447400705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
0.3323322652900181

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.722388246302074

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7645499361568158

> <JCHEM_PKA_STRONGEST_BASIC>
4.1381654512940855

> <JCHEM_POLAR_SURFACE_AREA>
119.83000000000001

> <JCHEM_REFRACTIVITY>
89.879

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013991
     RDKit          3D
5'-Hydroxylornoxicam
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.1886   -1.9066    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5595    0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.2805   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    0.0916   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.9107   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -0.8177   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.7740   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.6499   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -1.5826   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.6499   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -0.5765   -2.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.2123   -2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.1285   -1.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.2773   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    2.0796   -1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    1.6242   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    2.7448   -1.3331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    2.3914   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    3.1114   -0.7164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    1.4059    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.0329    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.0908    1.4914 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9452   -1.2322    1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.6772    2.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.3706    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.5567    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.9843    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.5480    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -2.3970    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -2.2697   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.1099   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.9644   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    2.9243   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.9992    1.0514 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  3 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22  2  1  0
 13  7  1  0
 21 16  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 05-OCT-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 123251-89-8.mol                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-12         0                                  
HETATM    1  C   UNK     0       3.418   0.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.418  -1.229   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.084   1.084   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.868   0.788   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.084  -1.996   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       4.868  -1.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.755   0.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.084   2.624   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.755  -0.462   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.755  -1.229   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.341  -3.361   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.712  -3.421   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.610   1.108   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       7.301  -0.432   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -0.610  -2.032   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.945   0.341   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -0.610   2.648   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.273   1.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.273   2.648   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.608   0.341   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.608   3.421   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.943   1.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.943   2.648   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.301   3.421   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11   12                                             
CONECT    6    2    9                                                       
CONECT    7    3   13   10                                                  
CONECT    8    3                                                            
CONECT    9    4    6   14                                                  
CONECT   10    5    7   15                                                  
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    7   16   17                                                  
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   13   18                                                       
CONECT   17   13                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0013991
HETATM    1  C1  UNL     1      -1.189  -1.907   0.989  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.605  -0.559   0.682  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.970   0.281  -0.229  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.430   0.092  -0.554  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.903   0.911  -1.452  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.358  -0.818  -0.063  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.702  -0.774  -0.575  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.648  -1.650  -0.118  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.946  -1.583  -0.636  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.263  -0.650  -1.588  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.547  -0.577  -2.106  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.270   0.212  -2.016  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.015   0.129  -1.499  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.641   1.277  -0.804  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.953   2.080  -1.737  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.998   1.624  -0.539  1.00  0.00           C  
HETATM   17  S1  UNL     1      -4.064   2.745  -1.333  1.00  0.00           S  
HETATM   18  C11 UNL     1      -5.511   2.391  -0.500  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -7.108   3.111  -0.716  1.00  0.00          CL  
HETATM   20  C12 UNL     1      -5.105   1.406   0.375  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.839   1.033   0.346  1.00  0.00           C  
HETATM   22  S2  UNL     1      -3.058  -0.091   1.491  1.00  0.00           S  
HETATM   23  O4  UNL     1      -3.945  -1.232   1.814  1.00  0.00           O  
HETATM   24  O5  UNL     1      -2.783   0.677   2.751  1.00  0.00           O  
HETATM   25  H1  UNL     1      -0.740  -2.371   0.102  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.133  -2.557   1.153  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.567  -1.984   1.874  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.215  -1.548   0.646  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.436  -2.397   0.629  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.689  -2.270  -0.278  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.768   0.110  -2.803  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.462   0.964  -2.762  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.532   2.924  -1.325  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.910   0.999   1.051  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   22
CONECT    3    4   14   14
CONECT    4    5    5    6
CONECT    6    7   28
CONECT    7    8    8   13
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   12
CONECT   11   31
CONECT   12   13   13   32
CONECT   14   15   16
CONECT   15   33
CONECT   16   17   21   21
CONECT   17   18
CONECT   18   19   20   20
CONECT   20   21   34
CONECT   21   22
CONECT   22   23   23   24   24
END

HMDB0013991
     RDKit          3D
5'-Hydroxylornoxicam
 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.1886   -1.9066    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5595    0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.2805   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    0.0916   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.9107   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -0.8177   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.7740   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.6499   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -1.5826   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.6499   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -0.5765   -2.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.2123   -2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.1285   -1.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.2773   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    2.0796   -1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    1.6242   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    2.7448   -1.3331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    2.3914   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    3.1114   -0.7164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    1.4059    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.0329    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.0908    1.4914 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9452   -1.2322    1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.6772    2.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.3706    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.5567    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.9843    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.5480    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -2.3970    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -2.2697   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.1099   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.9644   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    2.9243   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.9992    1.0514 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  3 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22  2  1  0
 13  7  1  0
 21 16  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboximidate	HMDB
5'-Hydroxylornoxicam	MeSH

Chemical Formula

C₁₃H₁₀ClN₃O₅S₂

Average Molecular Weight

387.819

Monoisotopic Molecular Weight

386.975039532

IUPAC Name

6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

Traditional Name

6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

CAS Registry Number

Not Available

SMILES

CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O

InChI Identifier

InChI=1S/C13H10ClN3O5S2/c1-17-10(13(20)16-9-3-2-6(18)5-15-9)11(19)12-7(24(17,21)22)4-8(14)23-12/h2-5,18-19H,1H3,(H,15,16,20)

InChI Key

NQOMZUZLRFQVLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Thienothiazine
N-arylamide
2,3,5-trisubstituted thiophene
Hydroxypyridine
Ortho-thiazine
Aryl chloride
Aryl halide
Organosulfonic acid amide
Pyridine
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Vinylogous acid
Thiophene
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
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 (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013991)

Organ

Liver (HMDB: HMDB0013991)
Kidney (HMDB: HMDB0013991)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Source

Endogenous

Endogenous (HMDB: HMDB0013991)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.63	ALOGPS
logP	0.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	4.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.88 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	177.423	30932474
DeepCCS	[M-H]-	175.065	30932474
DeepCCS	[M-2H]-	208.722	30932474
DeepCCS	[M+Na]+	183.949	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	177.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxylornoxicam	CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	5542.7	Standard polar	33892256
5'-Hydroxylornoxicam	CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3035.8	Standard non polar	33892256
5'-Hydroxylornoxicam	CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3209.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxylornoxicam,1TMS,isomer #1	CN1C(C(=O)NC2=CC=C(O[Si](C)(C)C)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3326.6	Semi standard non polar	33892256
5'-Hydroxylornoxicam,1TMS,isomer #2	CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O[Si](C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3222.5	Semi standard non polar	33892256
5'-Hydroxylornoxicam,1TMS,isomer #3	CN1C(C(=O)N(C2=CC=C(O)C=N2)[Si](C)(C)C)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3197.1	Semi standard non polar	33892256
5'-Hydroxylornoxicam,2TMS,isomer #1	CN1C(C(=O)NC2=CC=C(O[Si](C)(C)C)C=N2)=C(O[Si](C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3308.0	Semi standard non polar	33892256
5'-Hydroxylornoxicam,2TMS,isomer #2	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C)C=N2)[Si](C)(C)C)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3216.2	Semi standard non polar	33892256
5'-Hydroxylornoxicam,2TMS,isomer #3	CN1C(C(=O)N(C2=CC=C(O)C=N2)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3172.9	Semi standard non polar	33892256
5'-Hydroxylornoxicam,3TMS,isomer #1	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C)C=N2)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3266.7	Semi standard non polar	33892256
5'-Hydroxylornoxicam,3TMS,isomer #1	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C)C=N2)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3409.3	Standard non polar	33892256
5'-Hydroxylornoxicam,3TMS,isomer #1	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C)C=N2)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3980.4	Standard polar	33892256
5'-Hydroxylornoxicam,1TBDMS,isomer #1	CN1C(C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3566.4	Semi standard non polar	33892256
5'-Hydroxylornoxicam,1TBDMS,isomer #2	CN1C(C(=O)NC2=CC=C(O)C=N2)=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3502.2	Semi standard non polar	33892256
5'-Hydroxylornoxicam,1TBDMS,isomer #3	CN1C(C(=O)N(C2=CC=C(O)C=N2)[Si](C)(C)C(C)(C)C)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3456.4	Semi standard non polar	33892256
5'-Hydroxylornoxicam,2TBDMS,isomer #1	CN1C(C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=N2)=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3743.0	Semi standard non polar	33892256
5'-Hydroxylornoxicam,2TBDMS,isomer #2	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O	3677.4	Semi standard non polar	33892256
5'-Hydroxylornoxicam,2TBDMS,isomer #3	CN1C(C(=O)N(C2=CC=C(O)C=N2)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3620.4	Semi standard non polar	33892256
5'-Hydroxylornoxicam,3TBDMS,isomer #1	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	3876.1	Semi standard non polar	33892256
5'-Hydroxylornoxicam,3TBDMS,isomer #1	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	4115.2	Standard non polar	33892256
5'-Hydroxylornoxicam,3TBDMS,isomer #1	CN1C(C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O	4094.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxylornoxicam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2963000000-bbbf20a677fb358ff93e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxylornoxicam GC-MS (2 TMS) - 70eV, Positive	splash10-052f-5893110000-2cc3fc9af4671980664d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxylornoxicam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 5'-Hydroxylornoxicam 10V, Positive-QTOF	splash10-0a4r-0904000000-89200c734dec921b9daf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 20V, Positive-QTOF	splash10-0a4i-0900000000-d40926e2f11abf9a64e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 40V, Positive-QTOF	splash10-0a4i-6900000000-dabba3b18b356d3dcb9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 10V, Negative-QTOF	splash10-000i-0319000000-c2641f05496434a85a31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 20V, Negative-QTOF	splash10-0udi-1692000000-85425d685a5770c9fc76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 40V, Negative-QTOF	splash10-05aj-1910000000-7b7859c73a972dc69708	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 10V, Positive-QTOF	splash10-000i-0209000000-a89e2594108575220bbb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 20V, Positive-QTOF	splash10-052r-0915000000-7124c18f1f84cdf81d1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 40V, Positive-QTOF	splash10-06sa-6911000000-55458b0290aabf67404b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 10V, Negative-QTOF	splash10-000i-0009000000-688a65e671067f9875ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 20V, Negative-QTOF	splash10-0002-0392000000-e1dde82295b519dbb339	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxylornoxicam 40V, Negative-QTOF	splash10-0a4l-9641000000-5e4a4977e1b5fea167c9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

4591131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54691489

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

Enzymes

Enzyme Details

1. Prostaglandin G/H synthase 2

General function:: Involved in peroxidase activity
Specific function:: Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:: PTGS2
Uniprot ID:: P35354
Molecular weight:: 68995.625

References

Kothekar V, Sahi S, Srinivasan M, Mohan A, Mishra J: Recognition of cyclooxygenase-2 (COX-2) active site by NSAIDs: a computer modelling study. Indian J Biochem Biophys. 2001 Feb-Apr;38(1-2):56-63. [PubMed:11563332 ]
Yamada M, Niki H, Yamashita M, Mue S, Ohuchi K: Prostaglandin E2 production dependent upon cyclooxygenase-1 and cyclooxygenase-2 and its contradictory modulation by auranofin in rat peritoneal macrophages. J Pharmacol Exp Ther. 1997 May;281(2):1005-12. [PubMed:9152412 ]
Ozgocmen S, Ardicoglu O, Erdogan H, Fadillioglu E, Gudul H: In vivo effect of celecoxib and tenoxicam on oxidant/ anti-oxidant status of patients with knee osteoarthritis. Ann Clin Lab Sci. 2005 Spring;35(2):137-43. [PubMed:15943176 ]
Yilmaz H, Gurel S, Ozdemir O: The use and safety profile of non-steroidal antiinflammatory drugs among Turkish patients with osteoarthritis. Turk J Gastroenterol. 2005 Sep;16(3):138-42. [PubMed:16245223 ]
Galvao RI, Diogenes JP, Maia GC, Filho EA, Vasconcelos SM, de Menezes DB, Cunha GM, Viana GS: Tenoxicam exerts a neuroprotective action after cerebral ischemia in rats. Neurochem Res. 2005 Jan;30(1):39-46. [PubMed:15756931 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

2. Prostaglandin G/H synthase 1

General function:: Involved in peroxidase activity
Specific function:: May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:: PTGS1
Uniprot ID:: P23219
Molecular weight:: 68685.82

References

Yamada M, Niki H, Yamashita M, Mue S, Ohuchi K: Prostaglandin E2 production dependent upon cyclooxygenase-1 and cyclooxygenase-2 and its contradictory modulation by auranofin in rat peritoneal macrophages. J Pharmacol Exp Ther. 1997 May;281(2):1005-12. [PubMed:9152412 ]
Ozgocmen S, Ardicoglu O, Erdogan H, Fadillioglu E, Gudul H: In vivo effect of celecoxib and tenoxicam on oxidant/ anti-oxidant status of patients with knee osteoarthritis. Ann Clin Lab Sci. 2005 Spring;35(2):137-43. [PubMed:15943176 ]
Lucio M, Ferreira H, Lima JL, Reis S: Interactions between oxicams and membrane bilayers: an explanation for their different COX selectivity. Med Chem. 2006 Sep;2(5):447-56. [PubMed:17017983 ]
Lora M, Morisset S, Menard HA, Leduc R, de Brum-Fernandes AJ: Expression of recombinant human cyclooxygenase isoenzymes in transfected COS-7 cells in vitro and inhibition by tenoxicam, indomethacin and aspirin. Prostaglandins Leukot Essent Fatty Acids. 1997 May;56(5):361-7. [PubMed:9175172 ]
Kothekar V, Sahi S, Srinivasan M, Mohan A, Mishra J: Recognition of cyclooxygenase-2 (COX-2) active site by NSAIDs: a computer modelling study. Indian J Biochem Biophys. 2001 Feb-Apr;38(1-2):56-63. [PubMed:11563332 ]

Enzyme Details

3. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Pelkonen O, Maenpaa J, Taavitsainen P, Rautio A, Raunio H: Inhibition and induction of human cytochrome P450 (CYP) enzymes. Xenobiotica. 1998 Dec;28(12):1203-53. [PubMed:9890159 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for 5'-Hydroxylornoxicam (HMDB0013991)

MOL for HMDB0013991 (5'-Hydroxylornoxicam)

3D MOL for HMDB0013991 (5'-Hydroxylornoxicam)

3D SDF for HMDB0013991 (5'-Hydroxylornoxicam)

3D-SDF for HMDB0013991 (5'-Hydroxylornoxicam)

PDB for HMDB0013991 (5'-Hydroxylornoxicam)

3D PDB for HMDB0013991 (5'-Hydroxylornoxicam)

SMILES for HMDB0013991 (5'-Hydroxylornoxicam)

INCHI for HMDB0013991 (5'-Hydroxylornoxicam)

Structure for HMDB0013991 (5'-Hydroxylornoxicam)

3D Structure for HMDB0013991 (5'-Hydroxylornoxicam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References