Hmdb loader

Showing metabocard for Tyrphostin 23 (HMDB0259354)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:53:38 UTC
Update Date2021-09-26 23:16:51 UTC
HMDB IDHMDB0259354
Secondary Accession NumbersNone
Metabolite Identification
Common NameTyrphostin 23
Description2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyrphostin 23 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyrphostin 23 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259354 (Tyrphostin 23)


  Mrv1572004221604402D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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   -2.4750    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   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
  2  1  1  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  3  0  0  0  0
 12  6  3  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259354 (Tyrphostin 23)

HMDB0259354
     RDKit          3D
Tyrphostin 23
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8547    2.0478    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.3204    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.3748    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.9509    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -2.0445   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.8687    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    0.2309    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -1.0997    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.6192   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -0.8039   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.3471   -0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.5413    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    1.4219    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.0328    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    1.9616    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.7554    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.6814   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.7625   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.1690    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    2.0955    0.4410 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
 13 19  1  0
 14 20  1  0
M  END
Download

3D SDF for HMDB0259354 (Tyrphostin 23)


  Mrv1572004221604402D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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   -2.4750    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   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
  2  1  1  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  3  0  0  0  0
 12  6  3  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259354

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H

> <INCHI_KEY>
VTJXFTPMFYAJJU-UHFFFAOYSA-N

> <FORMULA>
C10H6N2O2

> <MOLECULAR_WEIGHT>
186.17

> <EXACT_MASS>
186.042927441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.89943436367743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5654297716666665

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.523055381062992

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6317394351964

> <JCHEM_PKA_STRONGEST_BASIC>
-7.083951382958774

> <JCHEM_POLAR_SURFACE_AREA>
88.04

> <JCHEM_REFRACTIVITY>
51.05460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259354 (Tyrphostin 23)

HMDB0259354
     RDKit          3D
Tyrphostin 23
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8547    2.0478    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.3204    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.3748    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.9509    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -2.0445   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.8687    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    0.2309    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -1.0997    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.6192   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -0.8039   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.3471   -0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.5413    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    1.4219    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.0328    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    1.9616    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.7554    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.6814   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.7625   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.1690    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    2.0955    0.4410 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
 13 19  1  0
 14 20  1  0
M  END
Download

PDB for HMDB0259354 (Tyrphostin 23)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   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  -4.620   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.000  -6.160   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7    8                                                       
CONECT    4    7   10                                                       
CONECT    5    8   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    3    4                                                  
CONECT    8    3    5    6                                                  
CONECT    9    2   10   13                                                  
CONECT   10    4    9   14                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0259354 (Tyrphostin 23)

COMPND    HMDB0259354
HETATM    1  N1  UNL     1       4.855   2.048   0.756  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.975   1.320   0.580  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.855   0.375   0.324  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.225  -0.951   0.002  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.571  -2.045  -0.259  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.662   0.869   0.427  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.369   0.231   0.248  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.144  -1.100   0.054  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.149  -1.619  -0.097  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.264  -0.804  -0.056  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.531  -1.347  -0.207  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.063   0.541   0.139  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.149   1.422   0.193  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.788   1.033   0.285  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.638   1.962   0.700  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.981  -1.755   0.020  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.250  -2.681  -0.248  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.340  -0.762  -0.178  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.100   1.169   0.101  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.642   2.095   0.441  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   15
CONECT    7    8    8   14
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   11   12
CONECT   11   18
CONECT   12   13   14   14
CONECT   13   19
CONECT   14   20
END
Download

SMILES for HMDB0259354 (Tyrphostin 23)

OC1=CC=C(C=C(C#N)C#N)C=C1O
Download

INCHI for HMDB0259354 (Tyrphostin 23)

InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(3,4-Dihydroxyphenyl)methylene propanedinitrileMeSH
(3,4-Dihydroxybenzylidene)malononitrileMeSH
Tyrphostin 23MeSH
Tyrphostin a23MeSH
3,4-DihydroxybenzylidenemalononitrileMeSH
Tyrphostin ag18MeSH
Tyrphostin RG50810MeSH
Tyrphostin a1MeSH
Chemical FormulaC10H6N2O2
Average Molecular Weight186.17
Monoisotopic Molecular Weight186.042927441
IUPAC Name2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile
Traditional Name2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C(C#N)C#N)C=C1O
InChI Identifier
InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
InChI KeyVTJXFTPMFYAJJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • 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
logP2.2ALOGPS
logP1.57ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.05 m³·mol⁻¹ChemAxon
Polarizability17.9 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]+139.74230932474
DeepCCS[M-H]-137.42230932474
DeepCCS[M-2H]-172.78430932474
DeepCCS[M+Na]+147.2730932474
AllCCS[M+H]+138.432859911
AllCCS[M+H-H2O]+134.232859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-137.232859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tyrphostin 23OC1=CC=C(C=C(C#N)C#N)C=C1O2897.0Standard polar33892256
Tyrphostin 23OC1=CC=C(C=C(C#N)C#N)C=C1O1773.2Standard non polar33892256
Tyrphostin 23OC1=CC=C(C=C(C#N)C#N)C=C1O2124.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0900000000-7579907e86a5f191303a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin 23 GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin 23 10V, Positive-QTOFsplash10-000i-0900000000-0ca0762f9dc249f48a292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin 23 20V, Positive-QTOFsplash10-000i-0900000000-adaf59f0524b1eb912e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin 23 40V, Positive-QTOFsplash10-0zfr-5900000000-f3b9222f00f33d041c4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin 23 10V, Negative-QTOFsplash10-000i-0900000000-f21a1273f5fab5bd58052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin 23 20V, Negative-QTOFsplash10-000i-0900000000-3033fc95051bbcaee9622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrphostin 23 40V, Negative-QTOFsplash10-0a70-2900000000-cb583f74245ce096804e2016-08-03Wishart 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 ID1969
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 ]