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Showing metabocard for Edaravone (HMDB0251697)

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enzymes (2)transporters (1) Show 3 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:13:06 UTC
Update Date2021-10-01 21:23:36 UTC
HMDB IDHMDB0251697
Secondary Accession NumbersNone
Metabolite Identification
Common NameEdaravone
DescriptionEdaravone, also known as radicut or c.i. developer 1, belongs to the class of organic compounds known as pyrazolones. Pyrazolones are compounds containing a pyrazole ring which bears a ketone. Based on a literature review a significant number of articles have been published on Edaravone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Edaravone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Edaravone 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 HMDB0251697 (Edaravone)

4021
  Mrv0541 02231503072D          

 13 14  0  0  0  0            999 V2000
    4.5550    0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251697 (Edaravone)

HMDB0251697
     RDKit          3D
Edaravone
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8642   -0.5865    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.0155    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.6690    0.2065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    0.1261   -0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2198   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -1.2603   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.5334   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -0.7371   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.3188    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    0.5616    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    1.4698   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    2.4587   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    1.4309    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    0.1987    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -1.4139    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.0366   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.8911   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -2.3624   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   -0.9702   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    0.9190    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    1.3931    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.8702   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    1.9490    1.0140 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0251697 (Edaravone)

4021
  Mrv0541 02231503072D          

 13 14  0  0  0  0            999 V2000
    4.5550    0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251697

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN(C(=O)C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <INCHI_KEY>
QELUYTUMUWHWMC-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.203

> <EXACT_MASS>
174.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6149320485302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.5267006276666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445719541100054

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4771470624699288

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
49.49250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaravone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251697 (Edaravone)

HMDB0251697
     RDKit          3D
Edaravone
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8642   -0.5865    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.0155    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.6690    0.2065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    0.1261   -0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2198   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -1.2603   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.5334   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -0.7371   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.3188    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    0.5616    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    1.4698   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    2.4587   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    1.4309    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    0.1987    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -1.4139    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.0366   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.8911   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -2.3624   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   -0.9702   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    0.9190    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    1.3931    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.8702   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    1.9490    1.0140 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0251697 (Edaravone)

HEADER    PROTEIN                                 23-FEB-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4021                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-15         0                                  
HETATM    1  O   UNK     0       8.503   0.912   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.792   0.483   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.546   1.388   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.562   2.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.022   2.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.038   1.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.792  -1.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.117   4.098   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.458  -1.827   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.126  -1.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.458  -3.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.126  -3.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.792  -4.137   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    6    7                                                  
CONECT    3    2    5                                                       
CONECT    4    5    6                                                       
CONECT    5    3    4    8                                                  
CONECT    6    1    2    4                                                  
CONECT    7    2    9   10                                                  
CONECT    8    5                                                            
CONECT    9    7   11                                                       
CONECT   10    7   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0251697 (Edaravone)

COMPND    HMDB0251697
HETATM    1  C1  UNL     1       3.864  -0.586   0.464  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.518  -0.016   0.243  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.417  -0.669   0.206  1.00  0.00           N  
HETATM    4  N2  UNL     1       0.328   0.126  -0.018  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.072  -0.220  -0.124  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.549  -1.260  -0.871  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.919  -1.533  -0.964  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.817  -0.737  -0.289  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.368   0.319   0.474  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.016   0.562   0.545  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.810   1.470  -0.140  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.100   2.459  -0.366  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.265   1.431   0.049  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.604   0.199   0.752  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.892  -1.414   1.201  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.256  -1.037  -0.496  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.831  -1.891  -1.410  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.272  -2.362  -1.560  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.884  -0.970  -0.376  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.096   0.919   0.990  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.616   1.393   1.136  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.846   1.870  -0.792  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.540   1.949   1.014  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   21
CONECT   11   12   12   13
CONECT   13   22   23
END
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SMILES for HMDB0251697 (Edaravone)

CC1=NN(C(=O)C1)C1=CC=CC=C1
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INCHI for HMDB0251697 (Edaravone)

InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Phenyl-3-methyl-5-oxo-2-pyrazolineChEBI
2,4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-oneChEBI
3-Methyl-1-phenyl-2-pyrazolin-5-oneChEBI
3-Methyl-1-phenyl-5-pyrazoloneChEBI
3-Methyl-1-phenylpyrazol-5-oneChEBI
C.I. developer 1ChEBI
Developer ZChEBI
MethylphenylpyrazoloneChEBI
NorphenazoneChEBI
Phenyl methyl pyrazoloneChEBI
PhenylmethylpyrazoloneChEBI
RadicutChEBI
RadicavaKegg
1-Phenyl-3-methyl-5-pyrazoloneMeSH
MCI 186MeSH
MCI-186MeSH
EdaraboneMeSH
NorantipyrineMeSH
1 Phenyl 3 methyl 5 pyrazoloneMeSH
3 Methyl 1 phenyl 2 pyrazolin 5 oneMeSH
Chemical FormulaC10H10N2O
Average Molecular Weight174.203
Monoisotopic Molecular Weight174.07931295
IUPAC Name3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
Traditional Nameedaravone
CAS Registry NumberNot Available
SMILES
CC1=NN(C(=O)C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI KeyQELUYTUMUWHWMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazolones. Pyrazolones are compounds containing a pyrazole ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassPyrazolines
Direct ParentPyrazolones
Alternative Parents
Substituents
  • Benzenoid
  • Pyrazolinone
  • Monocyclic benzene moiety
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP0.53ALOGPS
logP1.53ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.49 m³·mol⁻¹ChemAxon
Polarizability18.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.17230932474
DeepCCS[M-H]-133.77630932474
DeepCCS[M-2H]-168.61130932474
DeepCCS[M+Na]+143.0730932474
AllCCS[M+H]+138.232859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EdaravoneCC1=NN(C(=O)C1)C1=CC=CC=C12395.3Standard polar33892256
EdaravoneCC1=NN(C(=O)C1)C1=CC=CC=C11747.2Standard non polar33892256
EdaravoneCC1=NN(C(=O)C1)C1=CC=CC=C11648.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Edaravone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-7900000000-1b63674e9e61b04155922021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Edaravone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Edaravone LC-ESI-qTof , Positive-QTOFsplash10-004i-1900000000-9c17dd936441a10926dc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Edaravone , positive-QTOFsplash10-004i-1900000000-9c17dd936441a10926dc2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 10V, Positive-QTOFsplash10-004i-0900000000-e9a7118da8dd61cf703d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 20V, Positive-QTOFsplash10-004i-1900000000-96343e3befaa9cf0a2072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 40V, Positive-QTOFsplash10-0006-9100000000-aeca339c7e738592814a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 10V, Negative-QTOFsplash10-00di-0900000000-f624c623e550dc22aaa32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 20V, Negative-QTOFsplash10-00di-1900000000-2012f697925d920763a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 40V, Negative-QTOFsplash10-0006-9100000000-d2d3b4076db8592d04612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 10V, Positive-QTOFsplash10-004i-0900000000-99e013a33d61f5b2babb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 20V, Positive-QTOFsplash10-004i-0900000000-f092173f0b19729a2e6d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 40V, Positive-QTOFsplash10-004i-9200000000-344f8ae11a95707342e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 10V, Negative-QTOFsplash10-00di-0900000000-eb2d5882d0b284199cab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 20V, Negative-QTOFsplash10-00di-0900000000-4d7edbfa19219b7402ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edaravone 40V, Negative-QTOFsplash10-0axu-9700000000-576a3531c2b1f5164af32021-10-12Wishart LabView Spectrum
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 IDDB12243
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3881
KEGG Compound IDC13008
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEdaravone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID31530
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1191581
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 ]

Enzymes

Enzyme Details
1. Solute carrier family 22 member 6
General function:
Not Available
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of cidofovir, adefovir, 9-(2-phosphonylmethoxyethyl) guanine (PMEG), 9-(2-phosphonylmethoxyethyl) diaminopurine (PMEDAP), ochratoxin (OTA), acyclovir (ACV), 3'-azido-3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro-phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS), 3-carboxy-4-methyl-5-propyl-2-furanpropionate (CMPF) and edaravone sulfate (By similarity). Mediates the sodium-independent uptake of p-aminohippurate (PAH) and 2,3-dimercapto-1-propanesulfonic acid (DMPS). PAH uptake is inhibited by p-chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), indomethacin, sulindac, diclofenac, carprofen, okadaic acid, furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, bumetamide, losartan, probenecid, phenol red and glutarate (By similarity). PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), urate, alpha-ketoglutarate and probenecid.
Gene Name:
SLC22A6
Uniprot ID:
Q9TSY7
Molecular weight:
60588.3
Enzyme Details
2. Solute carrier family 22 member 6
General function:
Not Available
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS), 9-(2-phosphonylmethoxyethyl) guanine (PMEG), 9-(2-phosphonylmethoxyethyl) diaminopurine (PMEDAP), ochratoxin (OTA), acyclovir (ACV), 3'-azido-3-'deoxythymidine (AZT), cimetidine (CMD) and edaravone sulfate. Mediates the sodium-independent uptake of p-aminohippurate (PAH), cidofovir, adefovir, 2,4-dichloro-phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2-furanpropionate (CMPF). PAH uptake is inhibited by p-chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), indomethacin, sulindac, diclofenac, carprofen, okadaic acid, benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, bumetamide, losartan, phenol red, urate and alpha-ketoglutarate (By similarity). PAH uptake is inhibited by glutarate and probenecid.
Gene Name:
SLC22A6
Uniprot ID:
O35956
Molecular weight:
60765.66

Transporters

Enzyme Details
1. Solute carrier family 22 member 6
General function:
Involved in ion transmembrane transporter activity
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:
SLC22A6
Uniprot ID:
Q4U2R8
Molecular weight:
61815.8