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Showing metabocard for Phenylmethylsulfonyl fluoride (HMDB0256652)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:11:12 UTC
Update Date2021-10-01 22:53:48 UTC
HMDB IDHMDB0256652
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenylmethylsulfonyl fluoride
DescriptionZein, also known as PMSF, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Zein has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and corns (Zea mays). This could make zein a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Zein. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenylmethylsulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenylmethylsulfonyl fluoride 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 HMDB0256652 (Phenylmethylsulfonyl fluoride)


  Mrv1533004251504082D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   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
    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 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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  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
M  END
Download

3D MOL for HMDB0256652 (Phenylmethylsulfonyl fluoride)

HMDB0256652
     RDKit          3D
Phenylmethylsulfonyl fluoride
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1380   -0.9747    1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.0782    0.7543 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4174    1.3320    1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.3753    0.4131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3872   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.1302   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.1202   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    1.3421   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.3359    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.9123    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.1365    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    0.3253   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -1.4157   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.9612   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    2.3290   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.5421    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.7299    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -2.1477    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
Download

3D SDF for HMDB0256652 (Phenylmethylsulfonyl fluoride)


  Mrv1533004251504082D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   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
    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 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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  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
M  END
> <DATABASE_ID>
HMDB0256652

> <DATABASE_NAME>
hmdb

> <SMILES>
FS(=O)(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
YBYRMVIVWMBXKQ-UHFFFAOYSA-N

> <FORMULA>
C7H7FO2S

> <MOLECULAR_WEIGHT>
174.19

> <EXACT_MASS>
174.015078802

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.483951658518368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanesulfonyl fluoride

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.39409583

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.608813441741436

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
40.2046

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylmethylsulfonyl fluoride

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256652 (Phenylmethylsulfonyl fluoride)

HMDB0256652
     RDKit          3D
Phenylmethylsulfonyl fluoride
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1380   -0.9747    1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.0782    0.7543 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4174    1.3320    1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.3753    0.4131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.3872   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.1302   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.1202   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    1.3421   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.3359    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.9123    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -1.1365    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    0.3253   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -1.4157   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.9612   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    2.3290   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.5421    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.7299    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -2.1477    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0256652 (Phenylmethylsulfonyl fluoride)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  F   UNK     0      -1.334   5.390   0.000  0.00  0.00           F+0
HETATM    2  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0256652 (Phenylmethylsulfonyl fluoride)

COMPND    HMDB0256652
HETATM    1  O1  UNL     1      -2.138  -0.975   1.894  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.531  -0.078   0.754  1.00  0.00           S  
HETATM    3  O2  UNL     1      -2.417   1.332   1.212  1.00  0.00           O  
HETATM    4  F1  UNL     1      -4.142  -0.375   0.413  1.00  0.00           F  
HETATM    5  C1  UNL     1      -1.526  -0.387  -0.688  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.094  -0.130  -0.408  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.452   1.120  -0.612  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.792   1.342  -0.345  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.625   0.336   0.129  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.068  -0.912   0.329  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.733  -1.137   0.064  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.896   0.325  -1.472  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.720  -1.416  -1.054  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.136   1.961  -0.981  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.257   2.329  -0.497  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.681   0.542   0.331  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.659  -1.730   0.693  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.334  -2.148   0.239  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5    6   12   13
CONECT    6    7    7   11
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   18
END
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SMILES for HMDB0256652 (Phenylmethylsulfonyl fluoride)

FS(=O)(=O)CC1=CC=CC=C1
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INCHI for HMDB0256652 (Phenylmethylsulfonyl fluoride)

InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-Toluenesulfonyl fluorideChEBI
alpha-Toluenesulphonyl fluorideChEBI
Benzenemethanesulfonyl fluorideChEBI
Phenylmethylsulfonyl fluorideChEBI
PMSFChEBI
a-Toluenesulfonyl fluorideGenerator
a-Toluenesulphonyl fluorideGenerator
Α-toluenesulfonyl fluorideGenerator
Α-toluenesulphonyl fluorideGenerator
Benzenemethanesulphonyl fluorideGenerator
Phenylmethylsulphonyl fluorideGenerator
PhenylmethylsulphonylfluorideGenerator
Fluoride, benzenemethanesulfonylMeSH
Fluoride, phenylmethanesulfonylMeSH
Fluoride, phenylmethylsulfonylMeSH
Phenylmethanesulfonyl fluorideMeSH
Chemical FormulaC7H7FO2S
Average Molecular Weight174.19
Monoisotopic Molecular Weight174.015078802
IUPAC Namephenylmethanesulfonyl fluoride
Traditional Namephenylmethylsulfonyl fluoride
CAS Registry NumberNot Available
SMILES
FS(=O)(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChI KeyYBYRMVIVWMBXKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Sulfonyl
  • Sulfonyl halide
  • Sulfonyl fluoride
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP2.16ALOGPS
logP1.39ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)18.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.2 m³·mol⁻¹ChemAxon
Polarizability15.48 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
DeepCCS[M+H]+129.92230932474
DeepCCS[M-H]-127.00930932474
DeepCCS[M-2H]-163.25230932474
DeepCCS[M+Na]+138.68530932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.332859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-132.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenylmethylsulfonyl fluorideFS(=O)(=O)CC1=CC=CC=C12486.9Standard polar33892256
Phenylmethylsulfonyl fluorideFS(=O)(=O)CC1=CC=CC=C11302.7Standard non polar33892256
Phenylmethylsulfonyl fluorideFS(=O)(=O)CC1=CC=CC=C11234.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethylsulfonyl fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4b9e01731ac1259831712021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethylsulfonyl fluoride 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 - Phenylmethylsulfonyl fluoride 10V, Positive-QTOFsplash10-004i-1900000000-06463e34dc1ea31250842019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethylsulfonyl fluoride 20V, Positive-QTOFsplash10-0006-9100000000-320c2683cec8824664bb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethylsulfonyl fluoride 40V, Positive-QTOFsplash10-0006-9000000000-bc818892e034dc849a792019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethylsulfonyl fluoride 10V, Negative-QTOFsplash10-00di-0900000000-a019375a54d3463b82e52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethylsulfonyl fluoride 20V, Negative-QTOFsplash10-00di-3900000000-8eea9854a90c4b962d7c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethylsulfonyl fluoride 40V, Negative-QTOFsplash10-004i-9600000000-524d34a1110bda7e5a6c2019-02-23Wishart 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 IDFDB016982
KNApSAcK IDC00002518
Chemspider ID4620
KEGG Compound IDC06747
BioCyc IDCPD-5541
BiGG IDNot Available
Wikipedia LinkPhenylmethanesulfonylfluoride
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8102
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 ]

Enzymes

Enzyme Details
1. Cathepsin G
General function:
Not Available
Specific function:
Serine protease with trypsin- and chymotrypsin-like specificity. Cleaves complement C3. Has antibacterial activity against the Gram-negative bacterium P.aeruginosa, antibacterial activity is inhibited by LPS from P.aeruginosa, Z-Gly-Leu-Phe-CH2Cl and phenylmethylsulfonyl fluoride.
Gene Name:
CTSG
Uniprot ID:
P08311
Molecular weight:
28836.99