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Showing metabocard for Folpet (HMDB0031792)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:29 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031792
Secondary Accession Numbers
  • HMDB31792
Metabolite Identification
Common NameFolpet
DescriptionFolpet, also known as orthophaltan or fungitrol, belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Based on a literature review a significant number of articles have been published on Folpet.
Structure
Data?1563862171
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031792 (Folpet)

  Mrv1652305271900122D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.2210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.3960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031792 (Folpet)

HMDB0031792
     RDKit          3D
Folpet
 20 21  0  0  0  0  0  0  0  0999 V2000
    0.7836   -1.9878    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.1323    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.4374    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.4641    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.3353    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.1866   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    1.2175   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    0.4138   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.2676   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.8905   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.6994   -0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -1.2064   -1.1683 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.4870   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    1.2716   -0.4676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.7791    1.5521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6300   -1.2074   -0.7027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.1439    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.2923    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    1.8047   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.8649   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11  2  1  0
  8  3  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  END
Download

3D SDF for HMDB0031792 (Folpet)

  Mrv1652305271900122D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.2210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.3960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031792

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

> <INCHI_KEY>
HKIOYBQGHSTUDB-UHFFFAOYSA-N

> <FORMULA>
C9H4Cl3NO2S

> <MOLECULAR_WEIGHT>
296.558

> <EXACT_MASS>
294.902832188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
25.035986361469675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.783400406666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
66.58840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
folpet

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031792 (Folpet)

HMDB0031792
     RDKit          3D
Folpet
 20 21  0  0  0  0  0  0  0  0999 V2000
    0.7836   -1.9878    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.1323    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.4374    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.4641    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.3353    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.1866   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    1.2175   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    0.4138   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.2676   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.8905   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.6994   -0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -1.2064   -1.1683 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.4870   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    1.2716   -0.4676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.7791    1.5521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6300   -1.2074   -0.7027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.1439    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.2923    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    1.8047   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.8649   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11  2  1  0
  8  3  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0031792 (Folpet)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.860   0.175   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -2.423   2.279   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       0.244   0.739   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -0.320   2.843   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5   13   14                                                  
CONECT    8    6   13   15                                                  
CONECT    9   10   11   12   16                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7    8   16                                                  
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0031792 (Folpet)

COMPND    HMDB0031792
HETATM    1  O1  UNL     1       0.784  -1.988   1.353  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.424  -1.132   0.477  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.863  -0.437   0.500  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.971  -0.464   1.336  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.057   0.335   1.070  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.120   1.187  -0.011  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.030   1.217  -0.845  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.916   0.414  -0.589  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.342   0.268  -1.323  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.640   0.891  -2.373  1.00  0.00           O  
HETATM   11  N1  UNL     1       1.160  -0.699  -0.641  1.00  0.00           N  
HETATM   12  S1  UNL     1       2.765  -1.206  -1.168  1.00  0.00           S  
HETATM   13  C9  UNL     1       4.074  -0.487  -0.183  1.00  0.00           C  
HETATM   14 CL1  UNL     1       4.113   1.272  -0.468  1.00  0.00          CL  
HETATM   15 CL2  UNL     1       3.910  -0.779   1.552  1.00  0.00          CL  
HETATM   16 CL3  UNL     1       5.630  -1.207  -0.703  1.00  0.00          CL  
HETATM   17  H1  UNL     1      -1.923  -1.144   2.180  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.908   0.292   1.745  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.008   1.805  -0.199  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.046   1.865  -1.710  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13
CONECT   13   14   15   16
END
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SMILES for HMDB0031792 (Folpet)

ClC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O
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INCHI for HMDB0031792 (Folpet)

InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H4Cl3NO2S
Average Molecular Weight296.558
Monoisotopic Molecular Weight294.902832188
IUPAC Name2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione
Traditional Namefolpet
CAS Registry Number133-07-3
SMILES
ClC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
InChI KeyHKIOYBQGHSTUDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentPhthalimides
Alternative Parents
Substituents
  • Phthalimide
  • Isoindole
  • Benzenoid
  • Trihalomethane
  • Carboxylic acid derivative
  • Sulfenyl compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alkyl halide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Alkyl chloride
  • Halomethane
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point177 °CNot Available
Boiling Point333.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.0008 mg/mL at 25 °CNot Available
LogP2.85Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008465
KNApSAcK IDNot Available
Chemspider ID8288
KEGG Compound IDC18860
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFolpet
METLIN IDNot Available
PubChem Compound8607
PDB IDNot Available
ChEBI ID82019
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1332371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .