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Showing metabocard for Fibrin (HMDB0252249)

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enzymes (49) Show 49 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:06:02 UTC
Update Date2021-10-01 21:46:22 UTC
HMDB IDHMDB0252249
Secondary Accession NumbersNone
Metabolite Identification
Common NameFibrin
DescriptionFibrin, also known as antithrombin I, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Fibrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fibrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fibrin 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 HMDB0252249 (Fibrin)


  Mrv1652309112112062D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0252249 (Fibrin)

HMDB0252249
     RDKit          3D
Fibrin
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.5952    1.1341    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.2767   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.2882   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    1.0818    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.6104   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -0.4667   -0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.6866    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.0211    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -0.5222    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1310   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    0.4484    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    1.6382    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    1.8369    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -0.3760   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.4786   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.6973   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.1862   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -1.4733    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.2290    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.8228   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.1068   -0.7119 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0252249 (Fibrin)


  Mrv1652309112112062D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252249

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)CNC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)

> <INCHI_KEY>
BWGVNKXGVNDBDI-UHFFFAOYSA-N

> <FORMULA>
C5H11N3O2

> <MOLECULAR_WEIGHT>
145.162

> <EXACT_MASS>
145.085126606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.484056779992272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[(methylcarbamoyl)methyl]acetamide

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.836025344666667

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.480675058226687

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.866869942302934

> <JCHEM_PKA_STRONGEST_BASIC>
7.838897682784131

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
35.5258

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[(methylcarbamoyl)methyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252249 (Fibrin)

HMDB0252249
     RDKit          3D
Fibrin
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.5952    1.1341    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.2767   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.2882   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    1.0818    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.6104   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -0.4667   -0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.6866    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.0211    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -0.5222    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1310   -0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    0.4484    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    1.6382    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    1.8369    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -0.3760   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.4786   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.6973   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.1862   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -1.4733    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.2290    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.8228   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.1068   -0.7119 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0252249 (Fibrin)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0252249 (Fibrin)

COMPND    HMDB0252249
HETATM    1  C1  UNL     1      -3.595   1.134   0.655  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.769   0.277  -0.174  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.357   0.288  -0.150  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.779   1.082   0.630  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.602  -0.610  -1.020  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.835  -0.467  -0.867  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.506  -0.687   0.353  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.850  -1.021   1.359  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.964  -0.522   0.434  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.551  -0.131  -0.835  1.00  0.00           N  
HETATM   11  H1  UNL     1      -4.112   0.448   1.378  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.387   1.638   0.072  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.989   1.837   1.262  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.259  -0.376  -0.816  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.922  -0.479  -2.072  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.811  -1.697  -0.795  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.362  -0.186  -1.723  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.477  -1.473   0.737  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.271   0.229   1.195  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.194   0.823  -1.044  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.573  -0.107  -0.712  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6   15   16
CONECT    6    7   17
CONECT    7    8    8    9
CONECT    9   10   18   19
CONECT   10   20   21
END
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SMILES for HMDB0252249 (Fibrin)

CNC(=O)CNC(=O)CN
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INCHI for HMDB0252249 (Fibrin)

InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Antithrombin IMeSH
Chemical FormulaC5H11N3O2
Average Molecular Weight145.162
Monoisotopic Molecular Weight145.085126606
IUPAC Name2-amino-N-[(methylcarbamoyl)methyl]acetamide
Traditional Name2-amino-N-[(methylcarbamoyl)methyl]acetamide
CAS Registry NumberNot Available
SMILES
CNC(=O)CNC(=O)CN
InChI Identifier
InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)
InChI KeyBWGVNKXGVNDBDI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-2.2ALOGPS
logP-2.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.87ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.53 m³·mol⁻¹ChemAxon
Polarizability14.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.32130932474
DeepCCS[M-H]-125.98530932474
DeepCCS[M-2H]-163.18530932474
DeepCCS[M+Na]+138.48530932474
AllCCS[M+H]+132.432859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FibrinCNC(=O)CNC(=O)CN2336.8Standard polar33892256
FibrinCNC(=O)CNC(=O)CN1566.1Standard non polar33892256
FibrinCNC(=O)CNC(=O)CN1742.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fibrin,1TMS,isomer #1CNC(=O)CNC(=O)CN[Si](C)(C)C1741.1Semi standard non polar33892256
Fibrin,1TMS,isomer #1CNC(=O)CNC(=O)CN[Si](C)(C)C1646.0Standard non polar33892256
Fibrin,1TMS,isomer #1CNC(=O)CNC(=O)CN[Si](C)(C)C2824.6Standard polar33892256
Fibrin,1TMS,isomer #2CN(C(=O)CNC(=O)CN)[Si](C)(C)C1708.4Semi standard non polar33892256
Fibrin,1TMS,isomer #2CN(C(=O)CNC(=O)CN)[Si](C)(C)C1631.6Standard non polar33892256
Fibrin,1TMS,isomer #2CN(C(=O)CNC(=O)CN)[Si](C)(C)C3200.6Standard polar33892256
Fibrin,1TMS,isomer #3CNC(=O)CN(C(=O)CN)[Si](C)(C)C1653.3Semi standard non polar33892256
Fibrin,1TMS,isomer #3CNC(=O)CN(C(=O)CN)[Si](C)(C)C1719.9Standard non polar33892256
Fibrin,1TMS,isomer #3CNC(=O)CN(C(=O)CN)[Si](C)(C)C2748.6Standard polar33892256
Fibrin,2TMS,isomer #1CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C1802.2Semi standard non polar33892256
Fibrin,2TMS,isomer #1CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C1783.0Standard non polar33892256
Fibrin,2TMS,isomer #1CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C2318.5Standard polar33892256
Fibrin,2TMS,isomer #2CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1746.3Semi standard non polar33892256
Fibrin,2TMS,isomer #2CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1849.1Standard non polar33892256
Fibrin,2TMS,isomer #2CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C2257.5Standard polar33892256
Fibrin,2TMS,isomer #3CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C1929.4Semi standard non polar33892256
Fibrin,2TMS,isomer #3CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C1835.4Standard non polar33892256
Fibrin,2TMS,isomer #3CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C2554.3Standard polar33892256
Fibrin,2TMS,isomer #4CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C1662.7Semi standard non polar33892256
Fibrin,2TMS,isomer #4CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C1842.4Standard non polar33892256
Fibrin,2TMS,isomer #4CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C2404.2Standard polar33892256
Fibrin,3TMS,isomer #1CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1772.1Semi standard non polar33892256
Fibrin,3TMS,isomer #1CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1913.6Standard non polar33892256
Fibrin,3TMS,isomer #1CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1979.3Standard polar33892256
Fibrin,3TMS,isomer #2CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1945.3Semi standard non polar33892256
Fibrin,3TMS,isomer #2CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1950.5Standard non polar33892256
Fibrin,3TMS,isomer #2CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2110.7Standard polar33892256
Fibrin,3TMS,isomer #3CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1880.4Semi standard non polar33892256
Fibrin,3TMS,isomer #3CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1982.6Standard non polar33892256
Fibrin,3TMS,isomer #3CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2079.5Standard polar33892256
Fibrin,4TMS,isomer #1CN(C(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1936.7Semi standard non polar33892256
Fibrin,4TMS,isomer #1CN(C(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2043.2Standard non polar33892256
Fibrin,4TMS,isomer #1CN(C(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1915.7Standard polar33892256
Fibrin,1TBDMS,isomer #1CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C1970.2Semi standard non polar33892256
Fibrin,1TBDMS,isomer #1CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C1890.1Standard non polar33892256
Fibrin,1TBDMS,isomer #1CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C2797.4Standard polar33892256
Fibrin,1TBDMS,isomer #2CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C1932.6Semi standard non polar33892256
Fibrin,1TBDMS,isomer #2CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C1841.7Standard non polar33892256
Fibrin,1TBDMS,isomer #2CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C3138.7Standard polar33892256
Fibrin,1TBDMS,isomer #3CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C1856.3Semi standard non polar33892256
Fibrin,1TBDMS,isomer #3CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C1924.1Standard non polar33892256
Fibrin,1TBDMS,isomer #3CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C2732.8Standard polar33892256
Fibrin,2TBDMS,isomer #1CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2272.3Semi standard non polar33892256
Fibrin,2TBDMS,isomer #1CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2221.3Standard non polar33892256
Fibrin,2TBDMS,isomer #1CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2365.9Standard polar33892256
Fibrin,2TBDMS,isomer #2CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2220.2Semi standard non polar33892256
Fibrin,2TBDMS,isomer #2CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2246.7Standard non polar33892256
Fibrin,2TBDMS,isomer #2CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2321.0Standard polar33892256
Fibrin,2TBDMS,isomer #3CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2346.1Semi standard non polar33892256
Fibrin,2TBDMS,isomer #3CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2214.6Standard non polar33892256
Fibrin,2TBDMS,isomer #3CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2495.0Standard polar33892256
Fibrin,2TBDMS,isomer #4CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2128.4Semi standard non polar33892256
Fibrin,2TBDMS,isomer #4CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2225.6Standard non polar33892256
Fibrin,2TBDMS,isomer #4CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2440.2Standard polar33892256
Fibrin,3TBDMS,isomer #1CN(C(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2460.1Semi standard non polar33892256
Fibrin,3TBDMS,isomer #1CN(C(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2508.6Standard non polar33892256
Fibrin,3TBDMS,isomer #1CN(C(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2316.0Standard polar33892256
Fibrin,3TBDMS,isomer #2CN(C(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2599.5Semi standard non polar33892256
Fibrin,3TBDMS,isomer #2CN(C(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2539.4Standard non polar33892256
Fibrin,3TBDMS,isomer #2CN(C(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2358.6Standard polar33892256
Fibrin,3TBDMS,isomer #3CNC(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2515.0Semi standard non polar33892256
Fibrin,3TBDMS,isomer #3CNC(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2538.5Standard non polar33892256
Fibrin,3TBDMS,isomer #3CNC(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2340.9Standard polar33892256
Fibrin,4TBDMS,isomer #1CN(C(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2767.8Semi standard non polar33892256
Fibrin,4TBDMS,isomer #1CN(C(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2788.0Standard non polar33892256
Fibrin,4TBDMS,isomer #1CN(C(=O)CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2350.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fibrin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9100000000-46033383313a8ab140c42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fibrin 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 - Fibrin 10V, Positive-QTOFsplash10-0002-4900000000-7dacd1ac20372455fc7e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fibrin 20V, Positive-QTOFsplash10-000i-9100000000-593f76469fbe3bb6a4ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fibrin 40V, Positive-QTOFsplash10-0a4i-9000000000-c138937697c14a0106be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fibrin 10V, Negative-QTOFsplash10-0006-6900000000-153e0aba4fca4699d4282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fibrin 20V, Negative-QTOFsplash10-00di-9000000000-34445b504d33c879834f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fibrin 40V, Negative-QTOFsplash10-0006-9000000000-4f1b35da1eb5cdc2d4bd2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID388339
KEGG Compound IDC00290
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFibrin
METLIN IDNot Available
PubChem Compound439199
PDB IDNot Available
ChEBI ID5054
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 ]

Only showing the first 10 proteins. There are 49 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Coagulation factor XIII A chain
General function:
Involved in protein-glutamine gamma-glutamyltransferase activity
Specific function:
Factor XIII is activated by thrombin and calcium ion to a transglutaminase that catalyzes the formation of gamma-glutamyl-epsilon-lysine cross-links between fibrin chains, thus stabilizing the fibrin clot. Also cross-link alpha-2-plasmin inhibitor, or fibronectin, to the alpha chains of fibrin.
Gene Name:
F13A1
Uniprot ID:
P00488
Molecular weight:
83267.785
Enzyme Details
2. Fibrinogen gamma chain
General function:
Involved in receptor binding
Specific function:
Fibrinogen has a double function:yielding monomers that polymerize into fibrin and acting as a cofactor in platelet aggregation
Gene Name:
FGG
Uniprot ID:
P02679
Molecular weight:
51511.3
Enzyme Details
3. Plasminogen
General function:
Involved in serine-type endopeptidase activity
Specific function:
Angiostatin is an angiogenesis inhibitor that blocks neovascularization and growth of experimental primary and metastatic tumors in vivo
Gene Name:
PLG
Uniprot ID:
P00747
Molecular weight:
90568.4
Enzyme Details
4. Fibronectin
General function:
Involved in collagen binding
Specific function:
Anastellin binds fibronectin and induces fibril formation. This fibronectin polymer, named superfibronectin, exhibits enhanced adhesive properties. Both anastellin and superfibronectin inhibit tumor growth, angiogenesis and metastasis. Anastellin activates p38 MAPK and inhibits lysophospholipid signaling
Gene Name:
FN1
Uniprot ID:
P02751
Molecular weight:
262623.1
Enzyme Details
5. Phospholipid scramblase 2
General function:
Involved in calcium ion binding
Specific function:
May mediate accelerated ATP-independent bidirectional transbilayer migration of phospholipids upon binding calcium ions that results in a loss of phospholipid asymmetry in the plasma membrane. May play a central role in the initiation of fibrin clot formation, in the activation of mast cells and in the recognition of apoptotic and injured cells by the reticuloendothelial system
Gene Name:
PLSCR2
Uniprot ID:
Q9NRY7
Molecular weight:
25522.5
Enzyme Details
6. Phospholipid scramblase 4
General function:
Involved in calcium ion binding
Specific function:
May mediate accelerated ATP-independent bidirectional transbilayer migration of phospholipids upon binding calcium ions that results in a loss of phospholipid asymmetry in the plasma membrane. May play a central role in the initiation of fibrin clot formation, in the activation of mast cells and in the recognition of apoptotic and injured cells by the reticuloendothelial system
Gene Name:
PLSCR4
Uniprot ID:
Q9NRQ2
Molecular weight:
37005.2
Enzyme Details
7. Matrix metalloproteinase-17
General function:
Involved in metalloendopeptidase activity
Specific function:
Endopeptidase that degrades various components of the extracellular matrix, such as fibrin. May be involved in the activation of membrane-bound precursors of growth factors or inflammatory mediators, such as tumor necrosis factor-alpha. May also be involved in tumoral process. Not obvious if able to proteolytically activate progelatinase A. Does not hydrolyze collagen types I, II, III, IV and V, gelatin, fibronectin, laminin, decorin nor alpha1-antitrypsin
Gene Name:
MMP17
Uniprot ID:
Q9ULZ9
Molecular weight:
66652.2
Enzyme Details
8. Carboxypeptidase B2
General function:
Involved in metallocarboxypeptidase activity
Specific function:
Cleaves C-terminal arginine or lysine residues from biologically active peptides such as kinins or anaphylatoxins in the circulation thereby regulating their activities
Gene Name:
CPB2
Uniprot ID:
Q96IY4
Molecular weight:
48411.8
Enzyme Details
9. Hyaluronan-binding protein 2
General function:
Involved in serine-type endopeptidase activity
Specific function:
Cleaves the alpha-chain at multiple sites and the beta- chain between 'Lys-53' and 'Lys-54' but not the gamma-chain of fibrinogen and therefore does not initiate the formation of the fibrin clot and does not cause the fibrinolysis directly. It does not cleave (activate) prothrombin and plasminogen but converts the inactive single chain urinary plasminogen activator (pro- urokinase) to the active two chain form. Activates coagulation factor VII
Gene Name:
HABP2
Uniprot ID:
Q14520
Molecular weight:
62671.3
Enzyme Details
10. Beta-fibrinogenase jerdofibrase
General function:
Not Available
Specific function:
Fibrin(ogen)olytic serine protease degrades Bbeta-chain of human fibrinogen (FGB) and shows a lower activity on Aa-chain (FGA). Also degrades fibrin directly. Releases fibrinopeptide B and a small amount of fibrinopeptide A. Has also be shown to catalyze the hydrolysis of some chromogenic substrates such as S2238, S2160, S2302 and S2251.
Gene Name:
Not Available
Uniprot ID:
P0DMU1
Molecular weight:
2294.595

Only showing the first 10 proteins. There are 49 proteins in total.

Show all enzymes and transporters