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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:18:34 UTC

Update Date

2019-07-23 07:15:46 UTC

HMDB ID

HMDB0061102

Secondary Accession Numbers

HMDB61102

Metabolite Identification

Common Name

3-oxobrimonidine

Description

3-oxobrimonidine belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. 3-oxobrimonidine is a very strong basic compound (based on its pKa). 3-oxobrimonidine is a metabolite of brimonidine. Brimonidine (bri-MOE-ni-deen, brand names Alphagan and Alphagan-P) is a drug used to treat open-angle glaucoma or ocular hypertension. It acts via decreasing synthesis of aqueous humor, and increasing the amount that drains from the eye through uveoscleral outflow. As a treatment for glaucoma, it is usually given in eyedrop form.

Structure

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

HMDB0061102
     RDKit          3D
3-oxobrimonidine
 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.4857    1.5965    1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.9216    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    1.2969    0.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.6946    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -0.4009   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.0173   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.5606   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.5372    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.0174    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.3922    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.3049   -1.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.3988   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -1.0515    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -0.2552    0.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.1441    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.6731    1.8611 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.8550   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.2292   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    2.0872    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -1.8806   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0796   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8511    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.3093   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.1927   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -2.1175    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.9724    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -0.1460    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7039   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.0279   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -0.9928    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18  2  1  0
 15  4  1  0
 14 10  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
M  END

  Mrv0541 07091309182D          

 18 20  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061102

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C11H12BrN5O/c12-9-6(16-11-13-3-4-14-11)1-2-7-10(9)17-8(18)5-15-7/h1-2,15H,3-5H2,(H,17,18)(H2,13,14,16)

> <INCHI_KEY>
VYULKJXHCILWPG-UHFFFAOYSA-N

> <FORMULA>
C11H12BrN5O

> <MOLECULAR_WEIGHT>
310.15

> <EXACT_MASS>
309.022522678

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.62233391459344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-bromo-7-[(4,5-dihydro-1H-imidazol-2-yl)amino]-3,4-dihydroquinoxalin-2-ol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-0.46402459238000743

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.206602912819609

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.370628342163997

> <JCHEM_PKA_STRONGEST_BASIC>
8.941281200870161

> <JCHEM_POLAR_SURFACE_AREA>
81.04

> <JCHEM_REFRACTIVITY>
76.3548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-bromo-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4-dihydroquinoxalin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061102
     RDKit          3D
3-oxobrimonidine
 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.4857    1.5965    1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.9216    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    1.2969    0.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.6946    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -0.4009   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.0173   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.5606   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.5372    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.0174    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.3922    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.3049   -1.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.3988   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -1.0515    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -0.2552    0.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.1441    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.6731    1.8611 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.8550   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.2292   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    2.0872    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -1.8806   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0796   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8511    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.3093   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.1927   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -2.1175    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.9724    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -0.1460    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7039   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.0279   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -0.9928    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18  2  1  0
 15  4  1  0
 14 10  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   8.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   8.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0       2.667   6.160   0.000  0.00  0.00          Br+0
HETATM   13  N   UNK     0       1.246   7.065   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.246   7.065   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4   13                                                       
CONECT    4    3   14                                                       
CONECT    5    8   15                                                       
CONECT    6    1    9   16                                                  
CONECT    7    2   10   15                                                  
CONECT    8    5   17   18                                                  
CONECT    9    6   10   12                                                  
CONECT   10    7    9   17                                                  
CONECT   11   13   14   16                                                  
CONECT   12    9                                                            
CONECT   13    3   11                                                       
CONECT   14    4   11                                                       
CONECT   15    5    7                                                       
CONECT   16    6   11                                                       
CONECT   17    8   10                                                       
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0061102
HETATM    1  O1  UNL     1      -5.486   1.596   1.108  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.359   0.922   0.590  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.179   1.297   0.858  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.983   0.695   0.393  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.158  -0.401  -0.427  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.007  -1.017  -0.903  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.254  -0.561  -0.574  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.428   0.537   0.248  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.729   1.017   0.594  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.912   0.392   0.111  1.00  0.00           C  
HETATM   11  N3  UNL     1       3.308   0.305  -1.101  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.557  -0.399  -1.240  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.744  -1.052   0.112  1.00  0.00           C  
HETATM   14  N4  UNL     1       3.868  -0.255   0.935  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.719   1.144   0.716  1.00  0.00           C  
HETATM   16 BR1  UNL     1      -0.536   2.673   1.861  1.00  0.00          BR  
HETATM   17  N5  UNL     1      -3.461  -0.855  -0.753  1.00  0.00           N  
HETATM   18  C11 UNL     1      -4.662  -0.229  -0.270  1.00  0.00           C  
HETATM   19  H1  UNL     1      -6.034   2.087   0.399  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.162  -1.881  -1.549  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.118  -1.080  -0.973  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.778   1.851   1.219  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.396   0.309  -1.418  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.517  -1.193  -2.013  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.419  -2.117   0.114  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.809  -0.972   0.458  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.900  -0.146   1.971  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.494  -1.704  -1.390  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.358   0.028  -1.102  1.00  0.00           H  
HETATM   30  H12 UNL     1      -5.141  -0.993   0.405  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    5   15
CONECT    5    6   17
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9   15   15
CONECT    9   10   22
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   23   24
CONECT   13   14   25   26
CONECT   14   27
CONECT   15   16
CONECT   17   18   28
CONECT   18   29   30
END

HMDB0061102
     RDKit          3D
3-oxobrimonidine
 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.4857    1.5965    1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.9216    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    1.2969    0.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.6946    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -0.4009   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.0173   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.5606   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.5372    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.0174    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.3922    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.3049   -1.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.3988   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -1.0515    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -0.2552    0.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.1441    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.6731    1.8611 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.8550   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.2292   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    2.0872    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -1.8806   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0796   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8511    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.3093   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.1927   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -2.1175    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.9724    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -0.1460    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7039   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.0279   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -0.9928    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18  2  1  0
 15  4  1  0
 14 10  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂BrN₅O

Average Molecular Weight

310.15

Monoisotopic Molecular Weight

309.022522678

IUPAC Name

8-bromo-7-[(4,5-dihydro-1H-imidazol-2-yl)amino]-3,4-dihydroquinoxalin-2-ol

Traditional Name

8-bromo-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4-dihydroquinoxalin-2-ol

CAS Registry Number

Not Available

SMILES

OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br

InChI Identifier

InChI=1S/C11H12BrN5O/c12-9-6(16-11-13-3-4-14-11)1-2-7-10(9)17-8(18)5-15-7/h1-2,15H,3-5H2,(H,17,18)(H2,13,14,16)

InChI Key

VYULKJXHCILWPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Secondary aliphatic/aromatic amine
Aryl bromide
Aryl halide
Benzenoid
2-imidazoline
Cyclic carboximidic acid
Guanidine
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidamide
Secondary amine
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Amine
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 (HMDB: HMDB0061102)

Organ

Kidney (HMDB: HMDB0061102)
Liver (HMDB: HMDB0061102)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061102)

Cellular substructure

Cytoplasm (HMDB: HMDB0061102)

Source

Endogenous

Endogenous (HMDB: HMDB0061102)

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	0.11 g/L	ALOGPS
logP	1.46	ALOGPS
logP	-0.46	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.37	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	76.35 m³·mol⁻¹	ChemAxon
Polarizability	27.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.553	30932474
DeepCCS	[M-H]-	148.195	30932474
DeepCCS	[M-2H]-	181.532	30932474
DeepCCS	[M+Na]+	156.646	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.4	32859911
AllCCS	[M+NH4]+	169.2	32859911
AllCCS	[M+Na]+	170.1	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	160.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-oxobrimonidine	OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br	3961.2	Standard polar	33892256
3-oxobrimonidine	OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br	2942.1	Standard non polar	33892256
3-oxobrimonidine	OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br	3138.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-oxobrimonidine,1TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)NC1	2994.1	Semi standard non polar	33892256
3-oxobrimonidine,1TMS,isomer #2	C[Si](C)(C)N1CC(O)=NC2=C1C=CC(NC1=NCCN1)=C2Br	3015.8	Semi standard non polar	33892256
3-oxobrimonidine,1TMS,isomer #3	C[Si](C)(C)N(C1=NCCN1)C1=CC=C2NCC(O)=NC2=C1Br	2996.5	Semi standard non polar	33892256
3-oxobrimonidine,1TMS,isomer #4	C[Si](C)(C)N1CCN=C1NC1=CC=C2NCC(O)=NC2=C1Br	3005.5	Semi standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C)=C2Br)NC1	2892.4	Semi standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C)=C2Br)NC1	2580.6	Standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C)=C2Br)NC1	5324.6	Standard polar	33892256
3-oxobrimonidine,2TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C)=C2Br)NC1	2954.3	Semi standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C)=C2Br)NC1	2682.3	Standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C)=C2Br)NC1	4798.8	Standard polar	33892256
3-oxobrimonidine,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)N([Si](C)(C)C)C1	2949.9	Semi standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)N([Si](C)(C)C)C1	2630.4	Standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)N([Si](C)(C)C)C1	5378.7	Standard polar	33892256
3-oxobrimonidine,2TMS,isomer #4	C[Si](C)(C)N1CC(O)=NC2=C1C=CC(N(C1=NCCN1)[Si](C)(C)C)=C2Br	2874.7	Semi standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #4	C[Si](C)(C)N1CC(O)=NC2=C1C=CC(N(C1=NCCN1)[Si](C)(C)C)=C2Br	2594.0	Standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #4	C[Si](C)(C)N1CC(O)=NC2=C1C=CC(N(C1=NCCN1)[Si](C)(C)C)=C2Br	5062.0	Standard polar	33892256
3-oxobrimonidine,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1NC1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C	2901.2	Semi standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1NC1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C	2721.0	Standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1NC1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C	4526.6	Standard polar	33892256
3-oxobrimonidine,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1N(C1=CC=C2NCC(O)=NC2=C1Br)[Si](C)(C)C	2874.7	Semi standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1N(C1=CC=C2NCC(O)=NC2=C1Br)[Si](C)(C)C	2663.8	Standard non polar	33892256
3-oxobrimonidine,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1N(C1=CC=C2NCC(O)=NC2=C1Br)[Si](C)(C)C	4543.2	Standard polar	33892256
3-oxobrimonidine,3TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=C2Br)NC1	2779.9	Semi standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=C2Br)NC1	2730.4	Standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=C2Br)NC1	4389.4	Standard polar	33892256
3-oxobrimonidine,3TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	2835.8	Semi standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	2660.8	Standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	5024.0	Standard polar	33892256
3-oxobrimonidine,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	2827.1	Semi standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	2773.5	Standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	4460.9	Standard polar	33892256
3-oxobrimonidine,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1N(C1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C)[Si](C)(C)C	2740.2	Semi standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1N(C1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C)[Si](C)(C)C	2757.3	Standard non polar	33892256
3-oxobrimonidine,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1N(C1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C)[Si](C)(C)C	4099.0	Standard polar	33892256
3-oxobrimonidine,4TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	2712.6	Semi standard non polar	33892256
3-oxobrimonidine,4TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	2796.8	Standard non polar	33892256
3-oxobrimonidine,4TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=C2Br)N([Si](C)(C)C)C1	3943.0	Standard polar	33892256
3-oxobrimonidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)NC1	3168.9	Semi standard non polar	33892256
3-oxobrimonidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(O)=NC2=C1C=CC(NC1=NCCN1)=C2Br	3198.0	Semi standard non polar	33892256
3-oxobrimonidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=CC=C2NCC(O)=NC2=C1Br	3213.5	Semi standard non polar	33892256
3-oxobrimonidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=CC=C2NCC(O)=NC2=C1Br	3232.4	Semi standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=C2Br)NC1	3297.3	Semi standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=C2Br)NC1	2997.4	Standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=C2Br)NC1	5374.8	Standard polar	33892256
3-oxobrimonidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C(C)(C)C)=C2Br)NC1	3329.3	Semi standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C(C)(C)C)=C2Br)NC1	3057.3	Standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C(C)(C)C)=C2Br)NC1	4918.6	Standard polar	33892256
3-oxobrimonidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3314.3	Semi standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3027.1	Standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3)=C2Br)N([Si](C)(C)C(C)(C)C)C1	5671.5	Standard polar	33892256
3-oxobrimonidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC(O)=NC2=C1C=CC(N(C1=NCCN1)[Si](C)(C)C(C)(C)C)=C2Br	3343.5	Semi standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC(O)=NC2=C1C=CC(N(C1=NCCN1)[Si](C)(C)C(C)(C)C)=C2Br	3055.3	Standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC(O)=NC2=C1C=CC(N(C1=NCCN1)[Si](C)(C)C(C)(C)C)=C2Br	5229.1	Standard polar	33892256
3-oxobrimonidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C(C)(C)C	3352.5	Semi standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C(C)(C)C	3137.2	Standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C(C)(C)C	4725.6	Standard polar	33892256
3-oxobrimonidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C2NCC(O)=NC2=C1Br)[Si](C)(C)C(C)(C)C	3272.3	Semi standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C2NCC(O)=NC2=C1Br)[Si](C)(C)C(C)(C)C	3107.4	Standard non polar	33892256
3-oxobrimonidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C2NCC(O)=NC2=C1Br)[Si](C)(C)C(C)(C)C	4597.7	Standard polar	33892256
3-oxobrimonidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2Br)NC1	3323.3	Semi standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2Br)NC1	3293.3	Standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2Br)NC1	4417.2	Standard polar	33892256
3-oxobrimonidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3394.2	Semi standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3255.6	Standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	5175.0	Standard polar	33892256
3-oxobrimonidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3381.2	Semi standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3330.4	Standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(NC3=NCCN3[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	4631.6	Standard polar	33892256
3-oxobrimonidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.6	Semi standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.5	Standard non polar	33892256
3-oxobrimonidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C2C(=C1Br)N=C(O)CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4209.6	Standard polar	33892256
3-oxobrimonidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3410.7	Semi standard non polar	33892256
3-oxobrimonidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	3503.9	Standard non polar	33892256
3-oxobrimonidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(C=CC(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2Br)N([Si](C)(C)C(C)(C)C)C1	4087.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-oxobrimonidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lu-2290000000-3ac08fbb53e1f786a9b5	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-oxobrimonidine GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-9133000000-6a6be0217dd2731ca53e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-oxobrimonidine 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 - 3-oxobrimonidine 10V, Positive-QTOF	splash10-03di-1019000000-3a1e5e0036a35fd57382	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 20V, Positive-QTOF	splash10-03di-6039000000-25b21887896aeb3dac06	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 40V, Positive-QTOF	splash10-014u-9010000000-72af0de5c6c697bbe9f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 10V, Negative-QTOF	splash10-0a4i-1019000000-3e8d424aa3845d1c4f3e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 20V, Negative-QTOF	splash10-0006-9011000000-3e364968b7d9df4d6198	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 40V, Negative-QTOF	splash10-0006-9020000000-eb026f47ffa8eb22e22e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 10V, Positive-QTOF	splash10-03di-0009000000-8443cd4afa7032865146	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 20V, Positive-QTOF	splash10-03di-0019000000-e9a27c91fd8ce5d7d7a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 40V, Positive-QTOF	splash10-001i-0090000000-84df465e69bc10f12a96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 10V, Negative-QTOF	splash10-0a4i-0009000000-4eb954f49f0bc7cc5a78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 20V, Negative-QTOF	splash10-0a4r-0089000000-03ba3d70daad3e3ac9c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxobrimonidine 40V, Negative-QTOF	splash10-03di-3590000000-584075c0c83fea9e2421	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770029

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-oxobrimonidine (HMDB0061102)

MOL for HMDB0061102 (3-oxobrimonidine)

3D MOL for HMDB0061102 (3-oxobrimonidine)

3D SDF for HMDB0061102 (3-oxobrimonidine)

3D-SDF for HMDB0061102 (3-oxobrimonidine)

PDB for HMDB0061102 (3-oxobrimonidine)

3D PDB for HMDB0061102 (3-oxobrimonidine)

SMILES for HMDB0061102 (3-oxobrimonidine)

INCHI for HMDB0061102 (3-oxobrimonidine)

Structure for HMDB0061102 (3-oxobrimonidine)

3D Structure for HMDB0061102 (3-oxobrimonidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra