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Showing metabocard for 1,2-Epoxy-3-(p-nitrophenoxy)propane (HMDB0246908)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:55:53 UTC
Update Date2021-09-26 22:56:15 UTC
HMDB IDHMDB0246908
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Epoxy-3-(p-nitrophenoxy)propane
Description1,2-Epoxy-3-(p-nitrophenoxy)propane, also known as EPNP or nitrophenyl glycidyl ether, belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. Based on a literature review a significant number of articles have been published on 1,2-Epoxy-3-(p-nitrophenoxy)propane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-epoxy-3-(p-nitrophenoxy)propane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Epoxy-3-(p-nitrophenoxy)propane 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 HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

  Mrv1652309112101562D          

 14 15  0  0  0  0            999 V2000
    1.0164   -3.1895    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
    1.8414   -3.1895    0.0000 O   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   -1.2375    0.0000 O   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
    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    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
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3D MOL for HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

HMDB0246908
     RDKit          3D
1,2-Epoxy-3-(p-nitrophenoxy)propane
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.2168    1.3170    1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.1402    0.9311 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.9218   -0.8502    1.0129 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6645   -0.2048    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.7389    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.4410   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.8246   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.1783   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.4586   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.1909    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    1.7061    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.8847    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.7864   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.4902    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    1.7655    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.2539   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.3552   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -1.0539   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.3024    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    2.2044   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    2.2062    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -2.7949   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -2.2599    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
 12 10  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 13 22  1  0
 14 23  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

  Mrv1652309112101562D          

 14 15  0  0  0  0            999 V2000
    1.0164   -3.1895    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
    1.8414   -3.1895    0.0000 O   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   -1.2375    0.0000 O   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
    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    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <DATABASE_ID>
HMDB0246908

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(OCC2CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2

> <INCHI_KEY>
FPIGOBKNDYAZTP-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.504611257479322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-nitrophenoxy)methyl]oxirane

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.5968253579999998

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115485112979802

> <JCHEM_POLAR_SURFACE_AREA>
61.599999999999994

> <JCHEM_REFRACTIVITY>
47.5864

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
EPNP

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

HMDB0246908
     RDKit          3D
1,2-Epoxy-3-(p-nitrophenoxy)propane
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.2168    1.3170    1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.1402    0.9311 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.9218   -0.8502    1.0129 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6645   -0.2048    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.7389    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.4410   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.8246   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.1783   -0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.4586   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.1909    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    1.7061    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.8847    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.7864   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.4902    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    1.7655    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.2539   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.3552   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -1.0539   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.3024    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    2.2044   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    2.2062    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -2.7949   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -2.2599    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
 12 10  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 13 22  1  0
 14 23  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

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       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.437  -5.954   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    1                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

COMPND    HMDB0246908
HETATM    1  O1  UNL     1       4.217   1.317   1.243  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.969   0.140   0.931  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.922  -0.850   1.013  1.00  0.00           O1-
HETATM    4  C1  UNL     1       2.664  -0.205   0.475  1.00  0.00           C  
HETATM    5  C2  UNL     1       1.695   0.739   0.379  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.408   0.441  -0.063  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.068  -0.825  -0.419  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.170  -1.178  -0.856  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.308  -0.459  -1.034  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.907   0.191   0.179  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.019   1.706   0.114  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.117   0.885   0.029  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.080  -1.786  -0.314  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.338  -1.490   0.118  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.929   1.765   0.656  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.287   1.254  -0.113  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.102   0.355  -1.805  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.129  -1.054  -1.555  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.726  -0.302   1.141  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.653   2.204  -0.807  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.796   2.206   1.094  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.813  -2.795  -0.597  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.111  -2.260   0.192  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   17   18
CONECT   10   11   12   19
CONECT   11   12   20   21
CONECT   13   14   14   22
CONECT   14   23
END
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SMILES for HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

[O-][N+](=O)C1=CC=C(OCC2CO2)C=C1
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INCHI for HMDB0246908 (1,2-Epoxy-3-(p-nitrophenoxy)propane)

InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Epoxy-3-(4'-nitrophenoxy)propaneChEBI
EPNPChEBI
Glycidyl 4-nitrophenyl etherChEBI
Nitrophenyl glycidyl etherChEBI
p-Nitrophenyl glycidyl etherChEBI
Chemical FormulaC9H9NO4
Average Molecular Weight195.174
Monoisotopic Molecular Weight195.053157774
IUPAC Name2-[(4-nitrophenoxy)methyl]oxirane
Traditional NameEPNP
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=C(OCC2CO2)C=C1
InChI Identifier
InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
InChI KeyFPIGOBKNDYAZTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • Alkyl aryl ether
  • C-nitro compound
  • Organic nitro compound
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 - 1,2-Epoxy-3-(p-nitrophenoxy)propane GC-MS (Non-derivatized) - 70eV, Positivesplash10-01yd-3900000000-58d4131847182db9dd4a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Epoxy-3-(p-nitrophenoxy)propane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20045
KEGG Compound IDC04274
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21327
PDB IDNot Available
ChEBI ID508
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 ]