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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:54 UTC

HMDB ID

HMDB0015204

Secondary Accession Numbers

HMDB15204

Metabolite Identification

Common Name

Mequitazine

Description

Mequitazine, also known as kitazemin, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Mequitazine is a drug which is used for the treatment of hay fever, urticaria (hives) and allergic rhinitis. In humans, mequitazine is involved in the mequitazine h1-antihistamine action pathway. Mequitazine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Mequitazine.

Structure

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

HMDB0259409
     RDKit          3D
(R)-Mequitazine
 45 49  0  0  0  0  0  0  0  0999 V2000
    3.0573    3.2587    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.4281    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3695    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.0946    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    0.9952    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.0253    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -0.5558    0.8353 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -1.6945   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -2.9479   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -3.8974   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -3.5336   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -2.2611   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -1.2857   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.0374   -0.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.2717   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.2551   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.0634   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.0943   -0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.1260    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -0.6546    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.3631    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    1.6046    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.1831    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    4.0591    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    4.4078    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.6068   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.9038    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -3.2472    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -4.9006   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -4.2457   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -2.0079   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.1819   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.3467   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -1.3409   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    1.1068   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.6570   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.0528   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.3656    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.5376    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.1890    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.5780    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    1.9047    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    2.4316    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    1.0499    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    1.9421   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  1  1  0
 13  8  1  0
 21 16  1  0
 14  4  1  0
 23 18  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END

1071
  Mrv0541 02231215132D          

 23 27  0  0  1  0            999 V2000
    3.6958   -2.9819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    1.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -1.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015204

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2

> <INCHI_KEY>
HOKDBMAJZXIPGC-UHFFFAOYSA-N

> <FORMULA>
C20H22N2S

> <MOLECULAR_WEIGHT>
322.467

> <EXACT_MASS>
322.150369404

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25360130692894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{1-azabicyclo[2.2.2]octan-3-ylmethyl}-10H-phenothiazine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.194801120666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.60905359210875

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
99.05430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mequitazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259409
     RDKit          3D
(R)-Mequitazine
 45 49  0  0  0  0  0  0  0  0999 V2000
    3.0573    3.2587    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.4281    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3695    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.0946    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    0.9952    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.0253    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -0.5558    0.8353 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -1.6945   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -2.9479   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -3.8974   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -3.5336   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -2.2611   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -1.2857   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.0374   -0.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.2717   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.2551   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.0634   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.0943   -0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.1260    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -0.6546    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.3631    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    1.6046    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.1831    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    4.0591    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    4.4078    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.6068   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.9038    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -3.2472    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -4.9006   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -4.2457   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -2.0079   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.1819   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.3467   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -1.3409   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    1.1068   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.6570   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.0528   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.3656    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.5376    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.1890    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.5780    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    1.9047    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    2.4316    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    1.0499    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    1.9421   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  1  1  0
 13  8  1  0
 21 16  1  0
 14  4  1  0
 23 18  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1071                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       6.899  -5.566   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0      10.730   1.935   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       6.899  -2.609   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.301   2.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.180  -0.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.608  -0.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.823   4.878   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.984   3.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.103   5.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.724   2.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.899  -1.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.180  -3.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.618  -3.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.180  -4.827   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.618  -4.827   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.501  -2.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.297  -2.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.501  -5.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.297  -5.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.841  -3.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.957  -3.318   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.841  -4.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.957  -4.858   0.000  0.00  0.00           C+0
CONECT    1   14   15                                                       
CONECT    2    6    9   10                                                  
CONECT    3   11   12   13                                                  
CONECT    4    5    7    8                                                  
CONECT    5    4    6   11                                                  
CONECT    6    2    5                                                       
CONECT    7    4    9                                                       
CONECT    8    4   10                                                       
CONECT    9    2    7                                                       
CONECT   10    2    8                                                       
CONECT   11    3    5                                                       
CONECT   12    3   14   16                                                  
CONECT   13    3   15   17                                                  
CONECT   14    1   12   18                                                  
CONECT   15    1   13   19                                                  
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   22                                                       
CONECT   21   17   23                                                       
CONECT   22   18   20                                                       
CONECT   23   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0015204
HETATM    1  C1  UNL     1      -2.980  -3.619   1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.801  -3.211   1.985  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.277  -1.980   1.651  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.927  -1.124   0.749  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.106  -1.574   0.218  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.616  -2.784   0.550  1.00  0.00           C  
HETATM    7  S1  UNL     1      -4.019  -0.605  -0.946  1.00  0.00           S  
HETATM    8  C7  UNL     1      -3.118   0.919  -1.156  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.646   1.874  -1.996  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.033   3.084  -2.217  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.848   3.280  -1.539  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.320   2.326  -0.700  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.939   1.096  -0.472  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.356   0.159   0.424  1.00  0.00           N  
HETATM   15  C13 UNL     1      -0.071   0.417   1.062  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.106  -0.142   0.330  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.364   0.330  -1.048  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.743  -0.097  -1.382  1.00  0.00           N  
HETATM   19  C16 UNL     1       3.576   0.993  -0.835  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.986   1.411   0.509  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.356   0.168   1.146  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.336  -0.971   0.844  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.149  -1.272  -0.648  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.385  -4.593   1.702  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.232  -3.807   2.691  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.343  -1.689   2.099  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.567  -3.127   0.110  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.597   1.677  -2.519  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.452   3.835  -2.880  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.346   4.237  -1.702  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.403   2.600  -0.225  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.031   0.078   2.122  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.142   1.533   1.118  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.064  -1.263   0.278  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.326   1.432  -1.195  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.708  -0.221  -1.754  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.632   0.684  -0.749  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.541   1.877  -1.502  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.282   2.239   0.425  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.830   1.706   1.140  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.157   0.288   2.208  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.069  -1.849   1.467  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.375  -0.610   1.048  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.155  -1.559  -1.090  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.516  -2.145  -0.755  1.00  0.00           H  
CONECT    1    2    2    6   24
CONECT    2    3   25
CONECT    3    4    4   26
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    6   27
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15
CONECT   15   16   32   33
CONECT   16   17   21   34
CONECT   17   18   35   36
CONECT   18   19   23
CONECT   19   20   37   38
CONECT   20   21   39   40
CONECT   21   22   41
CONECT   22   23   42   43
CONECT   23   44   45
END

HMDB0259409
     RDKit          3D
(R)-Mequitazine
 45 49  0  0  0  0  0  0  0  0999 V2000
    3.0573    3.2587    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.4281    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3695    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.0946    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    0.9952    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.0253    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -0.5558    0.8353 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -1.6945   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -2.9479   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -3.8974   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -3.5336   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -2.2611   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -1.2857   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.0374   -0.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.2717   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.2551   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.0634   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.0943   -0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.1260    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -0.6546    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.3631    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    1.6046    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.1831    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    4.0591    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    4.4078    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.6068   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.9038    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -3.2472    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -4.9006   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -4.2457   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -2.0079   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.1819   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.3467   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -1.3409   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    1.1068   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.6570   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.0528   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.3656    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.5376    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.1890    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.5780    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    1.9047    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    2.4316    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    1.0499    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    1.9421   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  1  1  0
 13  8  1  0
 21 16  1  0
 14  4  1  0
 23 18  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kitazemin	Kegg
Mequitazine hydrochloride	MeSH, HMDB
3-Methylquinuclidinyl-10-phenothiazine	MeSH, HMDB
Mircol	MeSH, HMDB
Mequitazine tartrate, (R-(r,r))-isomer	MeSH, HMDB
Primalan	MeSH, HMDB
Quitadrill	MeSH, HMDB

Chemical Formula

C₂₀H₂₂N₂S

Average Molecular Weight

322.467

Monoisotopic Molecular Weight

322.150369404

IUPAC Name

10-{1-azabicyclo[2.2.2]octan-3-ylmethyl}-10H-phenothiazine

Traditional Name

mequitazine

CAS Registry Number

29216-28-2

SMILES

C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2

InChI Key

HOKDBMAJZXIPGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Quinuclidine
Tertiary aliphatic/aromatic amine
Piperidine
Para-thiazine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Azacycle
Thioether
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:31821 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015204)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Mequitazine H1-Antihistamine Action (PathBank: SMP0059720)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.004 g/L	Not Available
LogP	4.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	5.38	ALOGPS
logP	4.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.05 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.744	31661259
DarkChem	[M-H]-	170.562	31661259
DeepCCS	[M-2H]-	200.085	30932474
DeepCCS	[M+Na]+	175.65	30932474
AllCCS	[M+H]+	176.3	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mequitazine	C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12	3777.5	Standard polar	33892256
Mequitazine	C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12	2683.0	Standard non polar	33892256
Mequitazine	C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12	2725.0	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 - Mequitazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-1792000000-f3d460bef0cf903cf810	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mequitazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mequitazine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mequitazine LC-ESI-qTof , Positive-QTOF	splash10-0229-3984000000-3ce274e900b70e58cb37	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mequitazine , positive-QTOF	splash10-0229-3984000000-3ce274e900b70e58cb37	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 10V, Positive-QTOF	splash10-00di-0409000000-67b79e76ee71f682ee1c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 20V, Positive-QTOF	splash10-00di-0902000000-e17e677434bd389f6045	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 40V, Positive-QTOF	splash10-00di-0900000000-fa7f5c70f1d14d13235b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 10V, Negative-QTOF	splash10-00di-0109000000-bbd40c8f9af776ed7e80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 20V, Negative-QTOF	splash10-03k9-0494000000-6d797cc31cfccb88916e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 40V, Negative-QTOF	splash10-0002-0900000000-c2249f8b238ba5566b1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 10V, Positive-QTOF	splash10-00di-0009000000-03444c42dcebceb6672f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 20V, Positive-QTOF	splash10-00di-0109000000-f3f253fc57f0d8d77656	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 40V, Positive-QTOF	splash10-00di-0910000000-de1b7c931a543c5a98b8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 10V, Negative-QTOF	splash10-00di-0009000000-22df2d00d88cf944e0dc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 20V, Negative-QTOF	splash10-00di-0009000000-22df2d00d88cf944e0dc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mequitazine 40V, Negative-QTOF	splash10-0002-0910000000-d23c7cca4442260dfafe	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Mequitazine H1-Antihistamine Action		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01071	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01071	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01071

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3926

KEGG Compound ID

C12755

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mequitazine

METLIN ID

Not Available

PubChem Compound

Not Available

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

Nakamura K, Yokoi T, Kodama T, Inoue K, Nagashima K, Shimada N, Shimizu T, Kamataki T: Oxidation of histamine H1 antagonist mequitazine is catalyzed by cytochrome P450 2D6 in human liver microsomes. J Pharmacol Exp Ther. 1998 Feb;284(2):437-42. [PubMed:9454781 ]
Persi L, Dupin O, Arnaud B, Trinquand C, Michel FB, Bousquet J: Efficacy of mequitazine in comparison with placebo assessed by ocular challenge with allergen in allergic conjunctivitis. Allergy. 1997 Apr;52(4):451-4. [PubMed:9188930 ]
Theunissen EL, Vermeeren A, van Oers AC, van Maris I, Ramaekers JG: A dose-ranging study of the effects of mequitazine on actual driving, memory and psychomotor performance as compared to dexchlorpheniramine, cetirizine and placebo. Clin Exp Allergy. 2004 Feb;34(2):250-8. [PubMed:14987305 ]
Ramirez Chanona N, del Rio Navarro BE, Perez Martin J: [Efficacy of mequitazine (Primalan) on the relief of symptoms of allergic rhinoconjunctivitis in children. Documented clinical experience]. Rev Alerg Mex. 2005 Nov-Dec;52(6):221-5. [PubMed:16568706 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

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 ]

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

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 ]

Enzyme Details

3. Histamine H1 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
Gene Name:: HRH1
Uniprot ID:: P35367
Molecular weight:: 55783.6

References

Nakamura K, Yokoi T, Kodama T, Inoue K, Nagashima K, Shimada N, Shimizu T, Kamataki T: Oxidation of histamine H1 antagonist mequitazine is catalyzed by cytochrome P450 2D6 in human liver microsomes. J Pharmacol Exp Ther. 1998 Feb;284(2):437-42. [PubMed:9454781 ]
ter Laak AM, Venhorst J, Donne-Op den Kelder GM, Timmerman H: The histamine H1-receptor antagonist binding site. A stereoselective pharmacophoric model based upon (semi-)rigid H1-antagonists and including a known interaction site on the receptor. J Med Chem. 1995 Aug 18;38(17):3351-60. [PubMed:7650688 ]
Wiseman LR, Faulds D: Ebastine. a review of its pharmacological properties and clinical efficacy in the treatment of allergic disorders. Drugs. 1996 Feb;51(2):260-77. [PubMed:8808167 ]
Yakuo I, Ishii K, Seto Y, Imano K, Takeyama K, Nakamura H, Karasawa T: [Pharmacological study of ebastine, a novel histamine H1-receptor antagonist]. Nihon Yakurigaku Zasshi. 1994 Mar;103(3):121-35. [PubMed:7511558 ]
Wang YJ, Yu CF, Chen LC, Chen CH, Lin JK, Liang YC, Lin CH, Lin SY, Chen CF, Ho YS: Ketoconazole potentiates terfenadine-induced apoptosis in human Hep G2 cells through inhibition of cytochrome p450 3A4 activity. J Cell Biochem. 2002;87(2):147-59. [PubMed:12244568 ]
Nicholson AN, Stone BM: The H1-antagonist mequitazine: studies on performance and visual function. Eur J Clin Pharmacol. 1983;25(4):563-6. [PubMed:6418550 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Mequitazine (HMDB0015204)

MOL for HMDB0015204 (Mequitazine)

3D MOL for HMDB0015204 (Mequitazine)

3D SDF for HMDB0015204 (Mequitazine)

3D-SDF for HMDB0015204 (Mequitazine)

PDB for HMDB0015204 (Mequitazine)

3D PDB for HMDB0015204 (Mequitazine)

SMILES for HMDB0015204 (Mequitazine)

INCHI for HMDB0015204 (Mequitazine)

Structure for HMDB0015204 (Mequitazine)

3D Structure for HMDB0015204 (Mequitazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References