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Showing metabocard for Endostatin (HMDB0252007)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:40:55 UTC
Update Date2021-10-01 21:41:00 UTC
HMDB IDHMDB0252007
Secondary Accession NumbersNone
Metabolite Identification
Common NameEndostatin
Description2-[methyl(nitroso)amino]-1-phenylethan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2-[methyl(nitroso)amino]-1-phenylethan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Endostatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Endostatin 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 HMDB0252007 (Endostatin)


  Mrv1652309112111412D          

 13 13  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -0.4125    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
  4  5  2  0  0  0  0
  4  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
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0252007 (Endostatin)

HMDB0252007
     RDKit          3D
Endostatin
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7504    0.0661    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.0891   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.0462    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.0773   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    0.1345   -1.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.0413   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    0.0679   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    0.0328   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.0300    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.0582    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.0217    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.1516   -1.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -0.7643   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.8170    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    0.3564    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -0.9641    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -0.9161    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    0.9099    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.1174   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.0547   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -0.0582    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -0.1076    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.0420    1.6775 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
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0252007 (Endostatin)


  Mrv1652309112111412D          

 13 13  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -0.4125    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
  4  5  2  0  0  0  0
  4  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
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252007

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC(=O)C1=CC=CC=C1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2/c1-11(10-13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
AAFYOVPTFNNVDN-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O2

> <MOLECULAR_WEIGHT>
178.191

> <EXACT_MASS>
178.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.654761718699156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[methyl(nitroso)amino]-1-phenylethan-1-one

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.270836179666667

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828555959535226

> <JCHEM_PKA_STRONGEST_BASIC>
3.141674754181235

> <JCHEM_POLAR_SURFACE_AREA>
49.74

> <JCHEM_REFRACTIVITY>
49.952200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[methyl(nitroso)amino]-1-phenylethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252007 (Endostatin)

HMDB0252007
     RDKit          3D
Endostatin
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7504    0.0661    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.0891   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.0462    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.0773   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    0.1345   -1.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.0413   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    0.0679   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    0.0328   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.0300    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.0582    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.0217    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.1516   -1.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -0.7643   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.8170    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    0.3564    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -0.9641    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -0.9161    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    0.9099    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.1174   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.0547   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -0.0582    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -0.1076    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.0420    1.6775 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
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0252007 (Endostatin)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    2   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0252007 (Endostatin)

COMPND    HMDB0252007
HETATM    1  C1  UNL     1      -3.750   0.066   0.794  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.644   0.089  -0.140  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.299   0.046   0.370  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.295   0.077  -0.715  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.691   0.135  -1.900  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.118   0.041  -0.388  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.095   0.068  -1.358  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.453   0.033  -1.033  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.812  -0.030   0.295  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.867  -0.058   1.291  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.535  -0.022   0.923  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.865   0.152  -1.512  1.00  0.00           N  
HETATM   13  O2  UNL     1      -3.519  -0.764  -2.078  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.641   0.817   1.604  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.695   0.356   0.253  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.882  -0.964   1.225  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.167  -0.916   0.919  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.136   0.910   1.059  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.785   0.117  -2.397  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.210   0.055  -1.816  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.853  -0.058   0.575  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.107  -0.108   2.352  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.751  -0.042   1.677  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   12
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
CONECT   12   13   13
END
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SMILES for HMDB0252007 (Endostatin)

CN(CC(=O)C1=CC=CC=C1)N=O
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INCHI for HMDB0252007 (Endostatin)

InChI=1S/C9H10N2O2/c1-11(10-13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
EndostatinsMeSH
Chemical FormulaC9H10N2O2
Average Molecular Weight178.191
Monoisotopic Molecular Weight178.07422757
IUPAC Name2-[methyl(nitroso)amino]-1-phenylethan-1-one
Traditional Name2-[methyl(nitroso)amino]-1-phenylethanone
CAS Registry NumberNot Available
SMILES
CN(CC(=O)C1=CC=CC=C1)N=O
InChI Identifier
InChI=1S/C9H10N2O2/c1-11(10-13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyAAFYOVPTFNNVDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.15ALOGPS
logP1.27ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.83ChemAxon
pKa (Strongest Basic)3.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.74 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.95 m³·mol⁻¹ChemAxon
Polarizability17.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.42530932474
DeepCCS[M-H]-131.74730932474
DeepCCS[M-2H]-167.96730932474
DeepCCS[M+Na]+143.45830932474
AllCCS[M+H]+137.932859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-138.632859911
AllCCS[M+Na-2H]-139.432859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EndostatinCN(CC(=O)C1=CC=CC=C1)N=O2296.3Standard polar33892256
EndostatinCN(CC(=O)C1=CC=CC=C1)N=O1471.5Standard non polar33892256
EndostatinCN(CC(=O)C1=CC=CC=C1)N=O1653.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Endostatin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-7900000000-8f5a16188fa64bbadbe42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endostatin 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 - Endostatin 10V, Positive-QTOFsplash10-004i-0900000000-832191f97022354984022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endostatin 20V, Positive-QTOFsplash10-0a4i-1900000000-a0c65acf0dcb22290ae32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endostatin 40V, Positive-QTOFsplash10-056u-9400000000-9365235702f697560a242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endostatin 10V, Negative-QTOFsplash10-004i-0900000000-b9d6605a01d4d37d50ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endostatin 20V, Negative-QTOFsplash10-0a4i-9200000000-ce00c61f01d36f5ad6532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endostatin 40V, Negative-QTOFsplash10-056u-9100000000-7bddd5f345980684497d2021-10-12Wishart 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 ID163314
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 ]

Enzymes

Enzyme Details
1. Procathepsin L
General function:
Not Available
Specific function:
Thiol protease important for the overall degradation of proteins in lysosomes (Probable). Involved in the solubilization of cross-linked TG/thyroglobulin and in the subsequent release of thyroid hormone thyroxine (T4) by limited proteolysis of TG/thyroglobulin in the thyroid follicle lumen (PubMed:12782676). In neuroendocrine chromaffin cells secretory vesicles, catalyzes the prohormone proenkephalin processing to the active enkephalin peptide neurotransmitter (PubMed:12869695). In thymus, regulates CD4(+) T cell positive selection by generating the major histocompatibility complex class II (MHCII) bound peptide ligands presented by cortical thymic epithelial cells (PubMed:12021314). Also mediates invariant chain processing in cortical thymic epithelial cells (PubMed:9545226). Major elastin-degrading enzyme at neutral pH. Accumulates as a mature and active enzyme in the extracellular space of antigen presenting cells (APCs) to regulate degradation of the extracellular matrix in the course of inflammation (PubMed:12417635). Secreted form generates endostatin from COL18A1 (PubMed:10716919). Critical for cardiac morphology and function (PubMed:11972068). Plays an important role in hair follicle morphogenesis and cycling, as well as epidermal differentiation (PubMed:12163394). Required for maximal stimulation of steroidogenesis by TIMP1 (By similarity).
Gene Name:
CTSL
Uniprot ID:
P06797
Molecular weight:
37547.185
Enzyme Details
2. Procathepsin L
General function:
Not Available
Specific function:
Thiol protease important for the overall degradation of proteins in lysosomes (Probable). Plays a critical for normal cellular functions such as general protein turnover, antigen processing and bone remodeling. Involved in the solubilization of cross-linked TG/thyroglobulin and in the subsequent release of thyroid hormone thyroxine (T4) by limited proteolysis of TG/thyroglobulin in the thyroid follicle lumen (By similarity). In neuroendocrine chromaffin cells secretory vesicles, catalyzes the prohormone proenkephalin processing to the active enkephalin peptide neurotransmitter (By similarity). In thymus, regulates CD4(+) T cell positive selection by generating the major histocompatibility complex class II (MHCII) bound peptide ligands presented by cortical thymic epithelial cells. Also mediates invariant chain processing in cortical thymic epithelial cells (By similarity). Major elastin-degrading enzyme at neutral pH. Accumulates as a mature and active enzyme in the extracellular space of antigen presenting cells (APCs) to regulate degradation of the extracellular matrix in the course of inflammation (By similarity). Secreted form generates endostatin from COL18A1 (PubMed:10716919). Critical for cardiac morphology and function. Plays an important role in hair follicle morphogenesis and cycling, as well as epidermal differentiation (By similarity). Required for maximal stimulation of steroidogenesis by TIMP1 (By similarity).Functions in the regulation of cell cycle progression through proteolytic processing of the CUX1 transcription factor (PubMed:15099520). Translation initiation at downstream start sites allows the synthesis of isoforms that are devoid of a signal peptide and localize to the nucleus where they cleave the CUX1 transcription factor and modify its DNA binding properties (PubMed:15099520).(Microbial infection) Facilitates human coronaviruses SARS-CoV and SARS-CoV-2 infections via proteolysis of coronavirus spike (S) glycoproteins in lysosome for entry into host cell (PubMed:32142651, PubMed:32221306, PubMed:16339146, PubMed:18562523). Proteolysis within lysosomes is sufficient to activate membrane fusion by coronaviruses SARS-CoV and EMC (HCoV-EMC) S as well as Zaire ebolavirus glycoproteins (PubMed:16081529, PubMed:26953343, PubMed:18562523).
Gene Name:
CTSL
Uniprot ID:
P07711
Molecular weight:
37563.97
Enzyme Details
3. Collagen alpha-1(XVIII) chain
General function:
Not Available
Specific function:
Probably plays a major role in determining the retinal structure as well as in the closure of the neural tube.May regulate extracellular matrix-dependent motility and morphogenesis of endothelial and non-endothelial cells; the function requires homotrimerization and implicates MAPK signaling.Potently inhibits endothelial cell proliferation and angiogenesis (PubMed:9459295). May inhibit angiogenesis by binding to the heparan sulfate proteoglycans involved in growth factor signaling (By similarity). Inhibits VEGFA-induced endothelial cell proliferation and migration. Seems to inhibit VEGFA-mediated signaling by blocking the interaction of VEGFA to its receptor KDR/VEGFR2. Modulates endothelial cell migration in an integrin-dependent manner implicating integrin ITGA5:ITGB1 and to a lesser extent ITGAV:ITGB3 and ITGAV:ITGB5 (By similarity). May negatively regulate the activity of homotrimeric non-collagenous domain 1 (PubMed:11257123).
Gene Name:
COL18A1
Uniprot ID:
P39060
Molecular weight:
178186.435