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Showing metabocard for 1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one (HMDB0244864)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:59:35 UTC
Update Date2021-09-26 22:52:56 UTC
HMDB IDHMDB0244864
Secondary Accession NumbersNone
Metabolite Identification
Common Name1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one
Description1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one, also known as ODQ, 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. Based on a literature review a significant number of articles have been published on 1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

  Mrv1652309102123592D          

 14 16  0  0  0  0            999 V2000
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

HMDB0244864
     RDKit          3D
1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one
 19 21  0  0  0  0  0  0  0  0999 V2000
    1.7575   -2.6831    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.4930    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -1.0627    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2313    0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.7023    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    1.9687    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.1223   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    1.0411   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.2385   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.1168   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -1.1582   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -1.3046   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.2263    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.4119    0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    2.7996    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.2373   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    0.2338   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -2.0532   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.2988    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
 14  5  1  0
 13  8  1  0
  6 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END
Download

3D SDF for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

  Mrv1652309102123592D          

 14 16  0  0  0  0            999 V2000
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244864

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1ON=C2C=NC3=CC=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H

> <INCHI_KEY>
LZMHWZHOZLVYDL-UHFFFAOYSA-N

> <FORMULA>
C9H5N3O2

> <MOLECULAR_WEIGHT>
187.158

> <EXACT_MASS>
187.038176413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.794627384485228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.7396867963333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.464047720838405

> <JCHEM_POLAR_SURFACE_AREA>
54.260000000000005

> <JCHEM_REFRACTIVITY>
49.434000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

HMDB0244864
     RDKit          3D
1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one
 19 21  0  0  0  0  0  0  0  0999 V2000
    1.7575   -2.6831    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.4930    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -1.0627    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2313    0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.7023    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    1.9687    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.1223   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    1.0411   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.2385   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.1168   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -1.1582   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -1.3046   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.2263    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.4119    0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    2.7996    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.2373   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    0.2338   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -2.0532   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.2988    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
 14  5  1  0
 13  8  1  0
  6 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.490  -1.848   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.727  -0.076   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.614   1.460   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.406   3.538   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.034   0.866   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    4    9                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

COMPND    HMDB0244864
HETATM    1  O1  UNL     1       1.758  -2.683   0.148  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.077  -1.493   0.154  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.335  -1.063   0.229  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.348   0.231   0.213  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.072   0.702   0.125  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.551   1.969   0.074  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.228   2.122  -0.013  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.581   1.041  -0.051  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.944   1.239  -0.142  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.743   0.117  -0.179  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.242  -1.158  -0.130  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.855  -1.305  -0.038  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.036  -0.226   0.001  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.302  -0.412   0.089  1.00  0.00           N  
HETATM   15  H1  UNL     1       2.254   2.800   0.109  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.381   2.237  -0.183  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.815   0.234  -0.249  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.878  -2.053  -0.159  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.450  -2.299   0.001  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   12   18
CONECT   12   13   13   19
CONECT   13   14
END
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SMILES for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

O=C1ON=C2C=NC3=CC=CC=C3N12
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INCHI for HMDB0244864 (1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one)

InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ODQChEBI
1H-(1,2,4)Oxadiazolo(4,3-a)quinoxalin-1-oneHMDB
1H-ODQHMDB
ODQ-1HHMDB
Chemical FormulaC9H5N3O2
Average Molecular Weight187.158
Monoisotopic Molecular Weight187.038176413
IUPAC Name1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one
Traditional Name[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one
CAS Registry NumberNot Available
SMILES
O=C1ON=C2C=NC3=CC=CC=C3N12
InChI Identifier
InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H
InChI KeyLZMHWZHOZLVYDL-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Pyrazine
  • Benzenoid
  • 1,2,4-oxadiazole
  • Azole
  • Oxadiazole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1412
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1456
PDB IDNot Available
ChEBI ID91215
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]