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Showing metabocard for Pepsin (HMDB0303696)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:55:13 UTC
Update Date2021-09-24 03:55:13 UTC
HMDB IDHMDB0303696
Secondary Accession NumbersNone
Metabolite Identification
Common NamePepsin
DescriptionIt is used in the preparation of fish meal and other protein hydrolysates and in the manuf. of cheese as a milk-clotting agent. Pepsin is an enzyme that is released by the chief cells in the stomach and that degrades food proteins into peptides. Pepsin was discovered in 1836 by Theodor Schwann who also coined this enzyme's name from the Greek word pepsis, meaning digestion (peptein: to digest). It was the first animal enzyme to be discovered, and, in 1929, it became one of the first enzymes to be crystallized, by John H. Northrop. Pepsin is a digestive protease.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303696 (Pepsin)


  Mrv0541 02241204152D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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
    2.1434   -0.4125    0.0000 Cl  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
    0.7145   -1.2375    0.0000 Cl  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
   -0.7145   -0.4125    0.0000 Cl  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303696 (Pepsin)

HMDB0303696
     RDKit          3D
Pepsin
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.7885    1.3847   -1.4271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.2357    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.0468    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.0333    2.4636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.2084    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -1.0953   -1.6150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.2347    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.7648   -0.4717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.0523   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    0.0614    0.4818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    1.2292   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.0090   -1.9738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    2.1379    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.0539    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -2.0882    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.2707    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.3424   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    1.9317    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  9 17  1  0
 11 18  1  0
M  END
Download

3D SDF for HMDB0303696 (Pepsin)


  Mrv0541 02241204152D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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
    2.1434   -0.4125    0.0000 Cl  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
    0.7145   -1.2375    0.0000 Cl  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
   -0.7145   -0.4125    0.0000 Cl  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303696

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

> <INCHI_KEY>
JLYXXMFPNIAWKQ-UHFFFAOYSA-N

> <FORMULA>
C6H6Cl6

> <MOLECULAR_WEIGHT>
290.83

> <EXACT_MASS>
287.860066434

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60307791856956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lindane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303696 (Pepsin)

HMDB0303696
     RDKit          3D
Pepsin
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.7885    1.3847   -1.4271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.2357    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.0468    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.0333    2.4636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.2084    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -1.0953   -1.6150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.2347    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.7648   -0.4717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.0523   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    0.0614    0.4818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    1.2292   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.0090   -1.9738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    2.1379    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.0539    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -2.0882    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.2707    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.3424   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    1.9317    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  9 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0303696 (Pepsin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303696 (Pepsin)

COMPND    HMDB0303696
HETATM    1 CL1  UNL     1       1.789   1.385  -1.427  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.774   1.236   0.052  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.271   0.047   0.788  1.00  0.00           C  
HETATM    4 CL2  UNL     1       0.707  -0.033   2.464  1.00  0.00          CL  
HETATM    5  C3  UNL     1       0.833  -1.208   0.046  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.376  -1.095  -1.615  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.654  -1.235   0.201  1.00  0.00           C  
HETATM    8 CL4  UNL     1      -1.315  -2.765  -0.472  1.00  0.00          CL  
HETATM    9  C5  UNL     1      -1.356  -0.052  -0.377  1.00  0.00           C  
HETATM   10 CL5  UNL     1      -2.938   0.061   0.482  1.00  0.00          CL  
HETATM   11  C6  UNL     1      -0.639   1.229  -0.355  1.00  0.00           C  
HETATM   12 CL6  UNL     1      -0.794   2.009  -1.974  1.00  0.00          CL  
HETATM   13  H1  UNL     1       1.045   2.138   0.672  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.371   0.054   0.776  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.249  -2.088   0.551  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.878  -1.271   1.288  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.639  -0.342  -1.432  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.202   1.932   0.331  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   11   13
CONECT    3    4    5   14
CONECT    5    6    7   15
CONECT    7    8    9   16
CONECT    9   10   11   17
CONECT   11   12   18
END
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SMILES for HMDB0303696 (Pepsin)

ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
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INCHI for HMDB0303696 (Pepsin)

InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4,5,6-HexachlorocyclohexaneChEBI
Benzene hexachlorideChEBI
BHCChEBI
HCHChEBI
HexachlorcyclohexanChEBI
HexachlorocyclohexanesChEBI
HexachlorzyklohexanChEBI
Chemical FormulaC6H6Cl6
Average Molecular Weight290.83
Monoisotopic Molecular Weight287.860066434
IUPAC Name1,2,3,4,5,6-hexachlorocyclohexane
Traditional Namelindane
CAS Registry NumberNot Available
SMILES
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChI Identifier
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
InChI KeyJLYXXMFPNIAWKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassCyclohexyl halides
Direct ParentCyclohexyl halides
Alternative Parents
Substituents
  • Cyclohexyl halide
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl chloride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP3.94ALOGPS
logP4.35ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.08 m³·mol⁻¹ChemAxon
Polarizability23.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.2232859911
AllCCS[M+H-H2O]+146.82832859911
AllCCS[M+Na]+154.26732859911
AllCCS[M+NH4]+153.36432859911
AllCCS[M-H]-137.22432859911
AllCCS[M+Na-2H]-138.35932859911
AllCCS[M+HCOO]-139.6832859911
DeepCCS[M+H]+148.78130932474
DeepCCS[M-H]-145.99430932474
DeepCCS[M-2H]-182.01630932474
DeepCCS[M+Na]+157.55430932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-00lr-5940000000-2701ce40d8c5c9c435a72014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 10V, Positive-QTOFsplash10-000i-0090000000-a80ad4b803c6cfbad7f92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 20V, Positive-QTOFsplash10-000i-0190000000-94757a7ebf0ca84173822016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 40V, Positive-QTOFsplash10-000f-4590000000-a1b5e62bd325a44087262016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 10V, Negative-QTOFsplash10-000i-0090000000-094eac0e1195e28c6f042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 20V, Negative-QTOFsplash10-000i-0090000000-b09c755105529e48aaa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 40V, Negative-QTOFsplash10-0f79-0090000000-ee4766742eba17f9525e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 10V, Positive-QTOFsplash10-000i-0090000000-93872df9a57f35cad3132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 20V, Positive-QTOFsplash10-000i-0090000000-93872df9a57f35cad3132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 40V, Positive-QTOFsplash10-000i-2090000000-ed4e600a7049c9ec17ef2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 10V, Negative-QTOFsplash10-000i-0090000000-dd9d13ed654b099f3e282021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 20V, Negative-QTOFsplash10-000i-0090000000-a62c38d355f5e13a17652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pepsin 40V, Negative-QTOFsplash10-000i-0090000000-dd9d13ed654b099f3e282021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
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 IDFDB018680
KNApSAcK IDNot Available
Chemspider ID707
KEGG Compound IDC18738
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound727
PDB IDNot Available
ChEBI ID24536
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 ReferencesNot Available