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Showing metabocard for Tyrphostin A25 (HMDB0259357)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:53:54 UTC
Update Date2021-09-26 23:16:52 UTC
HMDB IDHMDB0259357
Secondary Accession NumbersNone
Metabolite Identification
Common NameTyrphostin A25
Description2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety. Based on a literature review very few articles have been published on 2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyrphostin a25 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyrphostin A25 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 HMDB0259357 (Tyrphostin A25)


  Mrv1533004241520212D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
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3D MOL for HMDB0259357 (Tyrphostin A25)

HMDB0259357
     RDKit          3D
Tyrphostin A25
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.8912    2.0280    0.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.9930    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -0.3144   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.9167   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -1.4182   -1.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -0.9415   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -0.4816   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -1.3641    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.9467    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -1.8739    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.3629    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    0.7844    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.2577   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.5900   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    0.8250   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.9342   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -2.4099    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -2.8287    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.7293    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    3.2772   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    1.5825   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  7  1  0
  6 16  1  0
  8 17  1  0
 10 18  1  0
 12 19  1  0
 14 20  1  0
 15 21  1  0
M  END
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3D SDF for HMDB0259357 (Tyrphostin A25)


  Mrv1533004241520212D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259357

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(C=C(C#N)C#N)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H

> <INCHI_KEY>
YZOFLYUAQDJWKV-UHFFFAOYSA-N

> <FORMULA>
C10H6N2O3

> <MOLECULAR_WEIGHT>
202.169

> <EXACT_MASS>
202.037842061

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.862136727097543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.2618644499999998

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.900541399059172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.14024513674141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.791034386320136

> <JCHEM_POLAR_SURFACE_AREA>
108.26999999999998

> <JCHEM_REFRACTIVITY>
53.035500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259357 (Tyrphostin A25)

HMDB0259357
     RDKit          3D
Tyrphostin A25
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.8912    2.0280    0.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.9930    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -0.3144   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.9167   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -1.4182   -1.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -0.9415   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -0.4816   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -1.3641    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.9467    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -1.8739    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.3629    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    0.7844    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.2577   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.5900   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    0.8250   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.9342   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -2.4099    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -2.8287    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.7293    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    3.2772   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    1.5825   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  7  1  0
  6 16  1  0
  8 17  1  0
 10 18  1  0
 12 19  1  0
 14 20  1  0
 15 21  1  0
M  END
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PDB for HMDB0259357 (Tyrphostin A25)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0259357 (Tyrphostin A25)

COMPND    HMDB0259357
HETATM    1  N1  UNL     1      -2.891   2.028   0.714  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.844   0.993   0.199  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.806  -0.314  -0.438  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.066  -0.917  -0.815  1.00  0.00           C  
HETATM    5  N2  UNL     1      -5.073  -1.418  -1.124  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.679  -0.941  -0.667  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.352  -0.482  -0.350  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.624  -1.364   0.124  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.896  -0.947   0.427  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.830  -1.874   0.899  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.265   0.363   0.277  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.541   0.784   0.580  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.342   1.258  -0.184  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.699   2.590  -0.343  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.057   0.825  -0.488  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.743  -1.934  -1.154  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.376  -2.410   0.254  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.587  -2.829   1.017  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.842   1.729   0.482  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.021   3.277  -0.681  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.626   1.583  -0.845  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    6
CONECT    4    5    5    5
CONECT    6    7   16
CONECT    7    8    8   15
CONECT    8    9   17
CONECT    9   10   11   11
CONECT   10   18
CONECT   11   12   13
CONECT   12   19
CONECT   13   14   15   15
CONECT   14   20
CONECT   15   21
END
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SMILES for HMDB0259357 (Tyrphostin A25)

OC1=CC(C=C(C#N)C#N)=CC(O)=C1O
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INCHI for HMDB0259357 (Tyrphostin A25)

InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(345-Trihydroxybenzylidene)malononitrileChEMBL
(3,4,5-Trihydroxybenzylidene)-malononitrileMeSH
Tyrphostin 25MeSH
Tyrphostin-25MeSH
Chemical FormulaC10H6N2O3
Average Molecular Weight202.169
Monoisotopic Molecular Weight202.037842061
IUPAC Name2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
Traditional Name2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
CAS Registry NumberNot Available
SMILES
OC1=CC(C=C(C#N)C#N)=CC(O)=C1O
InChI Identifier
InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H
InChI KeyYZOFLYUAQDJWKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenetriols and derivatives
Direct ParentPyrogallols and derivatives
Alternative Parents
Substituents
  • Pyrogallol derivative
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Polyol
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.55ALOGPS
logP1.26ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.14ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.27 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.04 m³·mol⁻¹ChemAxon
Polarizability18.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.45830932474
DeepCCS[M-H]-141.0830932474
DeepCCS[M-2H]-175.85130932474
DeepCCS[M+Na]+150.59730932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-139.732859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tyrphostin A25OC1=CC(C=C(C#N)C#N)=CC(O)=C1O3092.4Standard polar33892256
Tyrphostin A25OC1=CC(C=C(C#N)C#N)=CC(O)=C1O1910.0Standard non polar33892256
Tyrphostin A25OC1=CC(C=C(C#N)C#N)=CC(O)=C1O2305.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1970000000-db09bc8fd53ec8bbd3712021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin A25 GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin A25 10V, Positive-QTOFsplash10-0udi-0190000000-aa49017972387c8e732b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin A25 20V, Positive-QTOFsplash10-0ufr-1890000000-a08d3024e3164bc24e972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin A25 40V, Positive-QTOFsplash10-004i-4900000000-cbbfd2e67446e04be60e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin A25 10V, Negative-QTOFsplash10-0udi-0090000000-a72a854a6bb6d1ad22aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin A25 20V, Negative-QTOFsplash10-0udi-0190000000-accc15c9f549b01aca092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin A25 40V, Negative-QTOFsplash10-0uml-4920000000-ff1d2392f03183ee2e612016-08-03Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]