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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (24) Show 24 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:32 UTC

Update Date

2020-02-26 21:39:16 UTC

HMDB ID

HMDB0013943

Secondary Accession Numbers

HMDB0060572
HMDB13943
HMDB60572

Metabolite Identification

Common Name

Alpha-hydroxyalprazolam

Description

Alpha-hydroxyalprazolam is a metabolite of both alprazolam and adinazolam. Alprazolam (trade name Xanax, available among other generic names) is a short-acting anxiolytic of the benzodiazepine class of psychoactive drugs. Alprazolam, like other benzodiazepines, binds to specific sites on the GABAA gamma-amino-butyric acid receptor. Adinazolam (marketed under the brand name Deracyn) is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative, and antidepressant properties. Adinazolam was developed by Dr. Jackson B. Hester, who was seeking to enhance the antidepressant properties of alprazolam, which he also developed. (Wikipedia) Alpha-hydroxyalprazolam belongs to the family of Benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).

Structure

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

HMDB0013943
     RDKit          3D
Alpha-hydroxyalprazolam
 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1085    0.0969    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.1233    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.0901    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -2.4222    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -3.0055   -0.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -2.0918   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.9219   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.3316   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.3490   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    2.6191   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.7930   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    4.3633   -1.1213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.7239   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.4632   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -0.5765   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.2741   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.2320   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -1.1523    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.0998    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.8569    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.7641    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.7568   -1.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -2.2899   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    1.0748    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.7216    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.7127    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    1.2046   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.5064   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.8027   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -2.0677   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189   -1.9328    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -0.0159    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    1.7182    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.5088    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -3.3698   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.7633   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
  7  3  1  0
 14  8  1  0
 21 16  1  0
 23  6  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
 23 36  1  0
M  END

404
  Mrv0541 02271201072D          

 23 26  0  0  0  0            999 V2000
    1.6500   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -2.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013943

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

> <INCHI_KEY>
ZURUZYHEEMDQBU-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4O

> <MOLECULAR_WEIGHT>
324.764

> <EXACT_MASS>
324.077788765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22565265235154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.5185

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.393697314239986

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.716126662960644

> <JCHEM_PKA_STRONGEST_BASIC>
4.967643761679248

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
100.58120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013943
     RDKit          3D
Alpha-hydroxyalprazolam
 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1085    0.0969    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.1233    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.0901    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -2.4222    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -3.0055   -0.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -2.0918   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.9219   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.3316   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.3490   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    2.6191   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.7930   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    4.3633   -1.1213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.7239   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.4632   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -0.5765   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.2741   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.2320   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -1.1523    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.0998    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.8569    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.7641    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.7568   -1.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -2.2899   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    1.0748    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.7216    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.7127    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    1.2046   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.5064   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.8027   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -2.0677   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189   -1.9328    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -0.0159    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    1.7182    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.5088    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -3.3698   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.7633   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
  7  3  1  0
 14  8  1  0
 21 16  1  0
 23  6  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
 23 36  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 404                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080  -0.433   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       8.990  -2.477   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       9.760   0.897   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      11.432  -2.918   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      10.706  -4.265   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.602  -1.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.259  -0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.377  -1.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.220   0.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.720  -0.307   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.199  -3.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.443  -2.918   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.734   0.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.551   2.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.907  -2.457   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.550  -0.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.088  -5.059   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.016   2.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.419   3.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.348   3.787   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.751   4.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.215   5.059   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.600  -4.661   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    6    8   11                                                  
CONECT    3    9   10                                                       
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    2    7   12                                                  
CONECT    7    6    9   13                                                  
CONECT    8    2    4   10                                                  
CONECT    9    3    7   14                                                  
CONECT   10    3    8                                                       
CONECT   11    2    5   17                                                  
CONECT   12    6   15                                                       
CONECT   13    7   16                                                       
CONECT   14    9   18   19                                                  
CONECT   15   12   16                                                       
CONECT   16    1   13   15                                                  
CONECT   17   11   23                                                       
CONECT   18   14   20                                                       
CONECT   19   14   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   22                                                       
CONECT   22   20   21                                                       
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0013943
HETATM    1  O1  UNL     1       5.108   0.097   1.070  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.781  -0.123   1.332  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.090  -1.090   0.478  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.381  -2.422   0.335  1.00  0.00           N  
HETATM    5  N2  UNL     1       2.484  -3.006  -0.468  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.603  -2.092  -0.862  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.011  -0.922  -0.262  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.358   0.332  -0.434  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.256   1.349  -0.476  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.730   2.619  -0.690  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.346   2.793  -0.853  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -0.377   4.363  -1.121  1.00  0.00          CL  
HETATM   13  C8  UNL     1      -0.520   1.724  -0.806  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.010   0.463  -0.589  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.018  -0.576  -0.578  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.314  -0.274  -0.031  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.319  -1.232  -0.254  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.573  -1.152   0.295  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.903  -0.100   1.107  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.947   0.857   1.350  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.665   0.764   0.784  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.798  -1.757  -1.087  1.00  0.00           N  
HETATM   23  C17 UNL     1       0.399  -2.290  -1.729  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.274   1.075   1.164  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.196   0.722   1.730  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.872  -0.713   2.330  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.286   1.205  -0.418  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.336   3.506  -0.739  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.590   1.803  -0.991  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.044  -2.068  -0.906  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.319  -1.933   0.084  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.894  -0.016   1.552  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.128   1.718   1.980  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.923   1.509   1.059  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.269  -3.370  -1.871  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.562  -1.763  -2.658  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4    4    7
CONECT    4    5
CONECT    5    6    6
CONECT    6    7   23
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   13
CONECT   13   14   14   29
CONECT   14   15
CONECT   15   16   22   22
CONECT   16   17   17   21
CONECT   17   18   30
CONECT   18   19   19   31
CONECT   19   20   32
CONECT   20   21   21   33
CONECT   21   34
CONECT   22   23
CONECT   23   35   36
END

HMDB0013943
     RDKit          3D
Alpha-hydroxyalprazolam
 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1085    0.0969    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.1233    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.0901    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -2.4222    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -3.0055   -0.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -2.0918   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.9219   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.3316   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.3490   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    2.6191   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.7930   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    4.3633   -1.1213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.7239   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.4632   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -0.5765   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.2741   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.2320   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -1.1523    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.0998    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.8569    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.7641    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.7568   -1.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -2.2899   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    1.0748    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.7216    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.7127    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    1.2046   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.5064   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.8027   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -2.0677   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189   -1.9328    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -0.0159    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    1.7182    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.5088    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -3.3698   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.7633   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
  7  3  1  0
 14  8  1  0
 21 16  1  0
 23  6  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
 23 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Hydroxyalprazolam	Generator
Α-hydroxyalprazolam	Generator
alpha-Hydroxyalprazolam	MeSH

Chemical Formula

C₁₇H₁₃ClN₄O

Average Molecular Weight

324.764

Monoisotopic Molecular Weight

324.077788765

IUPAC Name

{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

Traditional Name

{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

CAS Registry Number

37115-43-8

SMILES

OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

InChI Identifier

InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

InChI Key

ZURUZYHEEMDQBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,2,4-triazolo[4,3-a][1,4]benzodiazepines

Alternative Parents

Substituents

1,2,4-triazolo[4,3-a][1,4]benzodiazepine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
1,2,4-triazole
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic alcohol
Imine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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)

Organ

Liver (HMDB: HMDB0013943)
Kidney (HMDB: HMDB0013943)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013943)
Cytoplasm (HMDB: HMDB0013943)

Source

Endogenous

Endogenous (HMDB: HMDB0013943)

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	0.092 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.52	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.58 m³·mol⁻¹	ChemAxon
Polarizability	33.23 Å³	ChemAxon
Number of Rings	4	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-2H]-	204.377	30932474
DeepCCS	[M+Na]+	179.604	30932474
AllCCS	[M+H]+	174.1	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	175.8	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	174.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.15 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5915 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	59.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1593.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	290.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	146.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	126.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	400.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	403.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	936.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	398.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1140.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	287.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	156.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	65.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alpha-hydroxyalprazolam	OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	4249.8	Standard polar	33892256
Alpha-hydroxyalprazolam	OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	3000.6	Standard non polar	33892256
Alpha-hydroxyalprazolam	OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	3088.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alpha-hydroxyalprazolam,1TMS,isomer #1	C[Si](C)(C)OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21	3104.5	Semi standard non polar	33892256
Alpha-hydroxyalprazolam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N21	3264.4	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
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

142474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162244

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

Only showing the first 10 proteins. There are 24 proteins in total.

Show all enzymes and transporters

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

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 ]
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 ]
Williams JA, Ring BJ, Cantrell VE, Jones DR, Eckstein J, Ruterbories K, Hamman MA, Hall SD, Wrighton SA: Comparative metabolic capabilities of CYP3A4, CYP3A5, and CYP3A7. Drug Metab Dispos. 2002 Aug;30(8):883-91. [PubMed:12124305 ]

Enzyme Details

2. 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 ]

Enzyme Details

3. Cytochrome P450 3A5

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.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

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 ]
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

4. Cytochrome P450 3A7

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.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

Enzyme Details

5. Gamma-aminobutyric acid receptor subunit gamma-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRG2
Uniprot ID:: P18507
Molecular weight:: 54161.8

References

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]

Enzyme Details

6. Translocator protein

General function:: Signal transduction mechanisms
Specific function:: Responsible for the manifestation of peripheral-type benzodiazepine recognition sites and is most likely to comprise binding domains for benzodiazepines and isoquinoline carboxamides. May play a role in the transport of porphyrins and heme. Plays a role in the transport of cholesterol across mitochondrial membranes in steroidogenic cells
Gene Name:: TSPO
Uniprot ID:: P30536
Molecular weight:: 18778.7

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

7. Gamma-aminobutyric acid receptor subunit alpha-1

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA1
Uniprot ID:: P14867
Molecular weight:: 51801.4

References

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]

Enzyme Details

8. Gamma-aminobutyric acid receptor subunit alpha-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA2
Uniprot ID:: P47869
Molecular weight:: 51325.9

References

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]

Enzyme Details

9. Gamma-aminobutyric acid receptor subunit alpha-3

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA3
Uniprot ID:: P34903
Molecular weight:: 55164.1

References

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]

Enzyme Details

10. Gamma-aminobutyric acid receptor subunit alpha-4

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA4
Uniprot ID:: P48169
Molecular weight:: 61622.6

References

Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]

Only showing the first 10 proteins. There are 24 proteins in total.

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Showing metabocard for Alpha-hydroxyalprazolam (HMDB0013943)

MOL for HMDB0013943 (Alpha-hydroxyalprazolam)

3D MOL for HMDB0013943 (Alpha-hydroxyalprazolam)

3D SDF for HMDB0013943 (Alpha-hydroxyalprazolam)

3D-SDF for HMDB0013943 (Alpha-hydroxyalprazolam)

PDB for HMDB0013943 (Alpha-hydroxyalprazolam)

3D PDB for HMDB0013943 (Alpha-hydroxyalprazolam)

SMILES for HMDB0013943 (Alpha-hydroxyalprazolam)

INCHI for HMDB0013943 (Alpha-hydroxyalprazolam)

Structure for HMDB0013943 (Alpha-hydroxyalprazolam)

3D Structure for HMDB0013943 (Alpha-hydroxyalprazolam)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

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