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Showing metabocard for Tyrphostin AG 126 (HMDB0248049)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:13:16 UTC
Update Date2021-09-26 22:58:07 UTC
HMDB IDHMDB0248049
Secondary Accession NumbersNone
Metabolite Identification
Common NameTyrphostin AG 126
DescriptionTyrphostin AG 126, also known as tyrphostin AG127, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Based on a literature review a significant number of articles have been published on Tyrphostin AG 126. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyrphostin ag 126 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyrphostin AG 126 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 HMDB0248049 (Tyrphostin AG 126)

  Mrv1652309112103132D          

 16 16  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   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
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
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3D MOL for HMDB0248049 (Tyrphostin AG 126)

HMDB0248049
     RDKit          3D
Tyrphostin AG 126
 21 21  0  0  0  0  0  0  0  0999 V2000
    5.3815    1.3324    0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.8617    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.2701   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.0430   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -2.1263   -1.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    0.9647    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    0.5166    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -0.0963   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.5405   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.3921   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.8644   -0.2584 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1391   -1.3516    0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -0.8029   -1.5420 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6330    0.2201    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.4202    2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    0.6578    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.9775    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.2351   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -1.0283   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.1159    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.1433    2.0468 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
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 16  7  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 15 20  1  0
 16 21  1  0
M  CHG  2  11   1  13  -1
M  END
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3D SDF for HMDB0248049 (Tyrphostin AG 126)

  Mrv1652309112103132D          

 16 16  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   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
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0248049

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=CC(C=C(C#N)C#N)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H

> <INCHI_KEY>
DUQADSPERJRQBW-UHFFFAOYSA-N

> <FORMULA>
C10H5N3O3

> <MOLECULAR_WEIGHT>
215.168

> <EXACT_MASS>
215.033091033

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.443779065715155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.8089792826666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.67031892408574

> <JCHEM_PKA_STRONGEST_BASIC>
-7.674834684502817

> <JCHEM_POLAR_SURFACE_AREA>
110.95000000000002

> <JCHEM_REFRACTIVITY>
55.39420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248049 (Tyrphostin AG 126)

HMDB0248049
     RDKit          3D
Tyrphostin AG 126
 21 21  0  0  0  0  0  0  0  0999 V2000
    5.3815    1.3324    0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.8617    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.2701   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.0430   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -2.1263   -1.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    0.9647    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    0.5166    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -0.0963   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.5405   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.3921   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.8644   -0.2584 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1391   -1.3516    0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -0.8029   -1.5420 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6330    0.2201    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.4202    2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    0.6578    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.9775    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.2351   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -1.0283   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.1159    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.1433    2.0468 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
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 16  7  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 15 20  1  0
 16 21  1  0
M  CHG  2  11   1  13  -1
M  END
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PDB for HMDB0248049 (Tyrphostin AG 126)

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       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  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   3.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    4                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0248049 (Tyrphostin AG 126)

COMPND    HMDB0248049
HETATM    1  N1  UNL     1       5.381   1.332   0.148  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.336   0.862   0.022  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.033   0.270  -0.166  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.922  -1.043  -0.728  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.819  -2.126  -1.164  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.975   0.965   0.199  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.595   0.517   0.083  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.116  -0.096  -1.053  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.177  -0.540  -1.157  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.085  -0.392  -0.104  1.00  0.00           C  
HETATM   11  N3  UNL     1      -3.408  -0.864  -0.258  1.00  0.00           N1+
HETATM   12  O1  UNL     1      -4.139  -1.352   0.604  1.00  0.00           O  
HETATM   13  O2  UNL     1      -3.959  -0.803  -1.542  1.00  0.00           O1-
HETATM   14  C9  UNL     1      -1.633   0.220   1.042  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.445   0.420   2.141  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.321   0.658   1.119  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.080   1.978   0.631  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.783  -0.235  -1.912  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.517  -1.028  -2.082  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.391   0.116   2.129  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.033   1.143   2.047  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   17
CONECT    7    8    8   16
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   15   16   16
CONECT   15   20
CONECT   16   21
END
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SMILES for HMDB0248049 (Tyrphostin AG 126)

OC1=C(C=CC(C=C(C#N)C#N)=C1)[N+]([O-])=O
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INCHI for HMDB0248049 (Tyrphostin AG 126)

InChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-Cyano-(3-hydroxy-4-nitro)cinnamonitrileHMDB
Tyrphostin ag127HMDB
Chemical FormulaC10H5N3O3
Average Molecular Weight215.168
Monoisotopic Molecular Weight215.033091033
IUPAC Name2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
Traditional Name2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
CAS Registry NumberNot Available
SMILES
OC1=C(C=CC(C=C(C#N)C#N)=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H
InChI KeyDUQADSPERJRQBW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Carbonitrile
  • Nitrile
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin AG 126 GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0910000000-eef0d3f6ca279a10e9292021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin AG 126 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin AG 126 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrphostin AG 126 GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart 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 ID1965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2046
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 ]