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Showing metabocard for Penclomedine (HMDB0256218)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:32:36 UTC
Update Date2021-09-26 23:11:43 UTC
HMDB IDHMDB0256218
Secondary Accession NumbersNone
Metabolite Identification
Common NamePenclomedine
DescriptionPenclomedine belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. Based on a literature review very few articles have been published on Penclomedine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Penclomedine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Penclomedine 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 HMDB0256218 (Penclomedine)


  Mrv1652310211603482D          

 16 16  0  0  0  0            999 V2000
    1.4289    2.4750    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 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   -0.4125    0.0000 N   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 Cl  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 C   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
    2.8579   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
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3D MOL for HMDB0256218 (Penclomedine)

HMDB0256218
     RDKit          3D
Penclomedine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.3151    2.8939   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    2.4921   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    1.1912   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.2459    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.0022    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -2.0009    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -1.2419    1.3638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -3.4176   -0.0599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -2.4983    2.5173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -1.3854   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -3.0361    0.2743 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.4479   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.8227   -0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.6999   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8386   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    2.0402   -1.5878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    3.9368   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    2.1832   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    2.8094    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -0.0953   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.2377    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -1.7453    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 14 20  1  0
 14 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0256218 (Penclomedine)


  Mrv1652310211603482D          

 16 16  0  0  0  0            999 V2000
    1.4289    2.4750    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 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   -0.4125    0.0000 N   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 Cl  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 C   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
    2.8579   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256218

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3

> <INCHI_KEY>
DZVPGIORVGSQMC-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl5NO2

> <MOLECULAR_WEIGHT>
325.39

> <EXACT_MASS>
322.8841169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
26.524500254242298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.126536334666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9204505207085422

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
66.85669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penclomedine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256218 (Penclomedine)

HMDB0256218
     RDKit          3D
Penclomedine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.3151    2.8939   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    2.4921   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    1.1912   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.2459    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.0022    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -2.0009    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -1.2419    1.3638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -3.4176   -0.0599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -2.4983    2.5173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -1.3854   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -3.0361    0.2743 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.4479   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.8227   -0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.6999   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8386   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    2.0402   -1.5878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    3.9368   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    2.1832   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    2.8094    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -0.0953   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.2377    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -1.7453    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 14 20  1  0
 14 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0256218 (Penclomedine)

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+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 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       5.335  -1.540   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.231  -2.104   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       4.771   0.564   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    4                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0256218 (Penclomedine)

COMPND    HMDB0256218
HETATM    1  C1  UNL     1      -2.315   2.894  -0.295  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.992   2.492  -0.679  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.580   1.191  -0.442  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.351   0.246   0.138  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.931  -1.002   0.356  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.819  -2.001   0.997  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -3.380  -1.242   1.364  1.00  0.00          CL  
HETATM    8 CL2  UNL     1      -2.016  -3.418  -0.060  1.00  0.00          CL  
HETATM    9 CL3  UNL     1      -0.995  -2.498   2.517  1.00  0.00          CL  
HETATM   10  C5  UNL     1       0.337  -1.385  -0.013  1.00  0.00           C  
HETATM   11 CL4  UNL     1       0.894  -3.036   0.274  1.00  0.00          CL  
HETATM   12  C6  UNL     1       1.162  -0.448  -0.612  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.448  -0.823  -0.989  1.00  0.00           O  
HETATM   14  C7  UNL     1       3.548  -0.700  -0.122  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.697   0.839  -0.824  1.00  0.00           C  
HETATM   16 CL5  UNL     1       1.745   2.040  -1.588  1.00  0.00          CL  
HETATM   17  H1  UNL     1      -2.510   3.937  -0.536  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.066   2.183  -0.694  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.378   2.809   0.827  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.371  -0.095  -0.547  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.236  -0.238   0.816  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.896  -1.745   0.112  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6   10   10
CONECT    6    7    8    9
CONECT   10   11   12
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   20   21   22
CONECT   15   16
END
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SMILES for HMDB0256218 (Penclomedine)

COC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl
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INCHI for HMDB0256218 (Penclomedine)

InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-dichloro-2,4-Dimethoxy-6-trichloromethylpyridineMeSH
Chemical FormulaC8H6Cl5NO2
Average Molecular Weight325.39
Monoisotopic Molecular Weight322.8841169
IUPAC Name3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine
Traditional Namepenclomedine
CAS Registry NumberNot Available
SMILES
COC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3
InChI KeyDZVPGIORVGSQMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct ParentPolyhalopyridines
Alternative Parents
Substituents
  • Polyhalopyridine
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl chloride
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
PropertyValueSource
logP4.75ALOGPS
logP4.13ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area31.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.86 m³·mol⁻¹ChemAxon
Polarizability26.52 ųChemAxon
Number of Rings1ChemAxon
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]+159.6230932474
DeepCCS[M-H]-157.26230932474
DeepCCS[M-2H]-190.14730932474
DeepCCS[M+Na]+165.71330932474
AllCCS[M+H]+154.232859911
AllCCS[M+H-H2O]+150.932859911
AllCCS[M+NH4]+157.232859911
AllCCS[M+Na]+158.032859911
AllCCS[M-H]-144.932859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-145.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202226.5439 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3379.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1055.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid398.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid802.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid547.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1147.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1263.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)971.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2129.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid864.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2372.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid963.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid818.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1205.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA704.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water370.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PenclomedineCOC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl2407.4Standard polar33892256
PenclomedineCOC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl1841.1Standard non polar33892256
PenclomedineCOC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl1890.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Penclomedine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0193000000-51dbd1aca8d6f23054992017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Penclomedine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penclomedine 10V, Positive-QTOFsplash10-00di-0009000000-a95615ac402da78c6bba2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penclomedine 20V, Positive-QTOFsplash10-00di-0009000000-a95615ac402da78c6bba2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penclomedine 40V, Positive-QTOFsplash10-006x-0193000000-802d6b5f49c2a9a496cb2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penclomedine 10V, Negative-QTOFsplash10-00di-0009000000-d04c703f3600fc4dc96e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penclomedine 20V, Negative-QTOFsplash10-00di-0019000000-77f08a570091d34f44ad2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penclomedine 40V, Negative-QTOFsplash10-00dl-0097000000-1076ec9486e80db3aaad2017-07-26Wishart 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 IDDB12987
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID54283
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 ]