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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:50:35 UTC

Update Date

2021-09-26 23:04:33 UTC

HMDB ID

HMDB0252140

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Exametazime

Description

Exametazime belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). Based on a literature review very few articles have been published on Exametazime. This compound has been identified in human blood as reported by (PMID: 31557052 ). Exametazime is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Exametazime is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252140
     RDKit          3D
Exametazime
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.3692   -1.0399   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.1714   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    1.3303   -0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    2.5290   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.1810    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.5239    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -0.2945   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.2326    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -0.6232   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.0296   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    0.3372   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -0.4890    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.8376    0.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.9784    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.1629    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.8976    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.3559   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.9864   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    1.9794   -0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.4530   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -1.8282   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -0.7842   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    3.3752   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    1.2503    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.5984    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534   -0.4512    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -0.0396    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.2377   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.8115    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.8845    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -2.7179   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -2.1410   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -2.2795   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.3304   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.0097   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.4856   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -1.1351    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.8956   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.6088    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.0641    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.0976    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.6464    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.8628    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.2631    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -0.2645   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.4484   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    2.8221   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
M  END


  Mrv1652309112111502D          

 19 18  0  0  0  0            999 V2000
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NCC(C)(C)CNC(C)C(C)=NO)C(C)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3

> <INCHI_KEY>
BPNZYADGDZPRTK-UHFFFAOYSA-N

> <FORMULA>
C13H28N4O2

> <MOLECULAR_WEIGHT>
272.393

> <EXACT_MASS>
272.221226158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.992931197957493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(3-{[3-(hydroxyimino)butan-2-yl]amino}-2,2-dimethylpropyl)amino]butan-2-ylidene}hydroxylamine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9303498999280607

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.365335430758766

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.678067197355558

> <JCHEM_PKA_STRONGEST_BASIC>
8.483387834256641

> <JCHEM_POLAR_SURFACE_AREA>
89.24000000000001

> <JCHEM_REFRACTIVITY>
76.94510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(3-{[3-(hydroxyimino)butan-2-yl]amino}-2,2-dimethylpropyl)amino]butan-2-ylidene}hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252140
     RDKit          3D
Exametazime
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.3692   -1.0399   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.1714   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    1.3303   -0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    2.5290   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.1810    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.5239    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -0.2945   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.2326    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -0.6232   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.0296   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    0.3372   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -0.4890    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.8376    0.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.9784    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.1629    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.8976    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.3559   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.9864   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    1.9794   -0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.4530   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -1.8282   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -0.7842   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    3.3752   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    1.2503    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.5984    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534   -0.4512    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -0.0396    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.2377   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.8115    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.8845    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -2.7179   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -2.1410   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -2.2795   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.3304   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.0097   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.4856   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -1.1351    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.8956   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.6088    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.0641    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.0976    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.6464    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.8628    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.2631    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -0.2645   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.4484   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    2.8221   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.010   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.320   5.335   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      13.090   6.668   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.010   6.668   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.470   4.001   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160   4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160   1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0252140
HETATM    1  C1  UNL     1      -5.369  -1.040  -0.858  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.632   0.171  -0.465  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.166   1.330  -0.770  1.00  0.00           N  
HETATM    4  O1  UNL     1      -4.578   2.529  -0.457  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.351   0.181   0.238  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.496  -0.524   1.560  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.246  -0.294  -0.560  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.022  -0.233   0.255  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.175  -0.623  -0.551  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.093  -2.030  -1.093  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.228   0.337  -1.764  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.491  -0.489   0.166  1.00  0.00           C  
HETATM   13  N3  UNL     1       1.760   0.838   0.602  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.052   0.978   1.184  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.318   0.163   2.403  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.184   0.898   0.248  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.728  -0.356  -0.336  1.00  0.00           C  
HETATM   18  N4  UNL     1       4.760   1.986  -0.124  1.00  0.00           N  
HETATM   19  O2  UNL     1       5.819   1.979  -0.992  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.013  -1.453  -1.840  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.366  -1.828  -0.088  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.443  -0.784  -1.045  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.095   3.375  -0.282  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.077   1.250   0.492  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.242  -1.598   1.446  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.553  -0.451   1.920  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.844  -0.040   2.324  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.416  -1.238  -0.925  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.913   0.812   0.599  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.107  -0.885   1.144  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.095  -2.718  -0.249  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.596  -2.141  -1.925  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.142  -2.280  -1.429  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.150   1.330  -1.445  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.436  -0.010  -2.571  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.282   0.486  -2.053  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.399  -1.135   1.084  1.00  0.00           H  
HETATM   38  H19 UNL     1       2.257  -0.896  -0.526  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.454   1.609   0.009  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.068   2.064   1.567  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.452   0.098   3.089  1.00  0.00           H  
HETATM   42  H23 UNL     1       4.131   0.646   2.990  1.00  0.00           H  
HETATM   43  H24 UNL     1       3.710  -0.863   2.145  1.00  0.00           H  
HETATM   44  H25 UNL     1       4.506  -1.263   0.215  1.00  0.00           H  
HETATM   45  H26 UNL     1       5.858  -0.264  -0.354  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.413  -0.448  -1.395  1.00  0.00           H  
HETATM   47  H28 UNL     1       5.931   2.822  -1.583  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    5
CONECT    3    4
CONECT    4   23
CONECT    5    6    7   24
CONECT    6   25   26   27
CONECT    7    8   28
CONECT    8    9   29   30
CONECT    9   10   11   12
CONECT   10   31   32   33
CONECT   11   34   35   36
CONECT   12   13   37   38
CONECT   13   14   39
CONECT   14   15   16   40
CONECT   15   41   42   43
CONECT   16   17   18   18
CONECT   17   44   45   46
CONECT   18   19
CONECT   19   47
END

HMDB0252140
     RDKit          3D
Exametazime
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.3692   -1.0399   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.1714   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    1.3303   -0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    2.5290   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.1810    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.5239    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -0.2945   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.2326    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -0.6232   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.0296   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    0.3372   -1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -0.4890    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.8376    0.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.9784    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.1629    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.8976    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.3559   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.9864   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    1.9794   -0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.4530   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -1.8282   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -0.7842   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    3.3752   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775    1.2503    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.5984    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534   -0.4512    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -0.0396    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.2377   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.8115    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.8845    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -2.7179   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -2.1410   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -2.2795   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.3304   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.0097   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.4856   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -1.1351    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.8956   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.6088    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.0641    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.0976    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.6464    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.8628    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.2631    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -0.2645   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.4484   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    2.8221   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₈N₄O₂

Average Molecular Weight

272.393

Monoisotopic Molecular Weight

272.221226158

IUPAC Name

N-{3-[(3-{[3-(hydroxyimino)butan-2-yl]amino}-2,2-dimethylpropyl)amino]butan-2-ylidene}hydroxylamine

Traditional Name

N-{3-[(3-{[3-(hydroxyimino)butan-2-yl]amino}-2,2-dimethylpropyl)amino]butan-2-ylidene}hydroxylamine

CAS Registry Number

Not Available

SMILES

CC(NCC(C)(C)CNC(C)C(C)=NO)C(C)=NO

InChI Identifier

InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3

InChI Key

BPNZYADGDZPRTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Oximes

Direct Parent

Ketoximes

Alternative Parents

Substituents

Ketoxime
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	0.59	ALOGPS
logP	0.93	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.24 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	76.95 m³·mol⁻¹	ChemAxon
Polarizability	30.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	164.65	30932474
DeepCCS	[M-H]-	162.293	30932474
DeepCCS	[M-2H]-	195.179	30932474
DeepCCS	[M+Na]+	170.744	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Exametazime	CC(NCC(C)(C)CNC(C)C(C)=NO)C(C)=NO	2105.1	Standard polar	33892256
Exametazime	CC(NCC(C)(C)CNC(C)C(C)=NO)C(C)=NO	1993.4	Standard non polar	33892256
Exametazime	CC(NCC(C)(C)CNC(C)C(C)=NO)C(C)=NO	2184.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Exametazime,1TMS,isomer #1	CC(=NO)C(C)NCC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C	2136.9	Semi standard non polar	33892256
Exametazime,1TMS,isomer #1	CC(=NO)C(C)NCC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C	2016.1	Standard non polar	33892256
Exametazime,1TMS,isomer #1	CC(=NO)C(C)NCC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C	3227.7	Standard polar	33892256
Exametazime,2TMS,isomer #1	CC(=NO)C(C)N(CC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C)[Si](C)(C)C	2233.1	Semi standard non polar	33892256
Exametazime,2TMS,isomer #1	CC(=NO)C(C)N(CC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C)[Si](C)(C)C	2167.6	Standard non polar	33892256
Exametazime,2TMS,isomer #1	CC(=NO)C(C)N(CC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C)[Si](C)(C)C	2941.4	Standard polar	33892256
Exametazime,1TBDMS,isomer #1	CC(=NO)C(C)NCC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C(C)(C)C	2340.0	Semi standard non polar	33892256
Exametazime,1TBDMS,isomer #1	CC(=NO)C(C)NCC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C(C)(C)C	2228.2	Standard non polar	33892256
Exametazime,1TBDMS,isomer #1	CC(=NO)C(C)NCC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C(C)(C)C	3241.2	Standard polar	33892256
Exametazime,2TBDMS,isomer #1	CC(=NO)C(C)N(CC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.8	Semi standard non polar	33892256
Exametazime,2TBDMS,isomer #1	CC(=NO)C(C)N(CC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2561.5	Standard non polar	33892256
Exametazime,2TBDMS,isomer #1	CC(=NO)C(C)N(CC(C)(C)CN(C(C)C(C)=NO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Exametazime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8960000000-995dfb53f902325ceb07	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exametazime 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 - Exametazime 10V, Positive-QTOF	splash10-00di-0090000000-345a2db292b2821731b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exametazime 20V, Positive-QTOF	splash10-00dl-2970000000-af27d9e32c3a4489a68c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exametazime 40V, Positive-QTOF	splash10-0229-6900000000-a12253ac1aee65143c00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exametazime 10V, Negative-QTOF	splash10-00di-0090000000-5a7158fcc95e7acc713d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exametazime 20V, Negative-QTOF	splash10-0f89-9510000000-4c08e76f5d0a5d262818	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exametazime 40V, Negative-QTOF	splash10-0a4i-4910000000-1f835231ba8d1a1da4f4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

28681667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Technetium (99mTc) exametazime

METLIN ID

Not Available

PubChem Compound

71341166

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Exametazime (HMDB0252140)

MOL for HMDB0252140 (Exametazime)

3D MOL for HMDB0252140 (Exametazime)

3D SDF for HMDB0252140 (Exametazime)

3D-SDF for HMDB0252140 (Exametazime)

PDB for HMDB0252140 (Exametazime)

3D PDB for HMDB0252140 (Exametazime)

SMILES for HMDB0252140 (Exametazime)

INCHI for HMDB0252140 (Exametazime)

Structure for HMDB0252140 (Exametazime)

3D Structure for HMDB0252140 (Exametazime)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra