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Showing metabocard for Trifluoroacetic acid (HMDB0014118)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (22) Show 22 proteinsXML
enzymes (22) Show 22 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:01:10 UTC
Update Date2023-02-21 17:18:08 UTC
HMDB IDHMDB0014118
Secondary Accession Numbers
  • HMDB14118
Metabolite Identification
Common NameTrifluoroacetic acid
DescriptionAt a low concentration, trifluoroacetic acid (TFA) is used as an ion pairing agent in liquid chromatography (HPLC) of organic compounds, particularly peptides and small proteins. TFA is a versatile solvent for NMR spectroscopy (for materials stable in acid). It is also used as a calibrant in mass spectrometry. TFA is the precursor to many other fluorinated compounds such as trifluoroacetic anhydride and 2,2,2-trifluoroethanol. It is a reagent used in organic synthesis because of a combination of convenient properties: volatility, solubility in organic solvents, and its strength as an acid. TFA is also less oxidizing than sulfuric acid but more readily available in anhydrous form than many other acids. One complication to its use is that TFA forms an azeotrope with water (b. p. 105°C). TFA is the simplest stable perfluorinated carboxylic acid chemical compound, with the formula CF3CO2H. It is a strong carboxylic acid due to the influence of the electronegative trifluoromethyl group. TFA is almost 100,000-fold more acidic than acetic acid. TFA is widely used in organic chemistry.
Structure
Data?1676999887
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014118 (Trifluoroacetic acid)


  Mrv0541 10041215482D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
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3D MOL for HMDB0014118 (Trifluoroacetic acid)

HMDB0014118
     RDKit          3D
Trifluoroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.4939    1.8539   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    0.6096   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -0.0419   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -0.1487    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.9590    1.1774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    0.7078    0.1247 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.9853   -1.0254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.0363   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  3  8  1  0
M  END
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3D SDF for HMDB0014118 (Trifluoroacetic acid)


  Mrv0541 10041215482D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014118

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <INCHI_KEY>
DTQVDTLACAAQTR-UHFFFAOYSA-N

> <FORMULA>
C2HF3O2

> <MOLECULAR_WEIGHT>
114.0233

> <EXACT_MASS>
113.992863891

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.615106749333142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoroacetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.9089829239999999

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9503416074782023

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
13.6539

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014118 (Trifluoroacetic acid)

HMDB0014118
     RDKit          3D
Trifluoroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.4939    1.8539   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    0.6096   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -0.0419   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -0.1487    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.9590    1.1774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    0.7078    0.1247 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.9853   -1.0254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.0363   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  3  8  1  0
M  END
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PDB for HMDB0014118 (Trifluoroacetic acid)

HEADER    PROTEIN                                 04-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0014118 (Trifluoroacetic acid)

COMPND    HMDB0014118
HETATM    1  O1  UNL     1      -0.494   1.854  -0.053  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.476   0.610  -0.068  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.688  -0.042  -0.201  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.788  -0.149   0.052  1.00  0.00           C  
HETATM    5  F1  UNL     1       0.725  -0.959   1.177  1.00  0.00           F  
HETATM    6  F2  UNL     1       1.867   0.708   0.125  1.00  0.00           F  
HETATM    7  F3  UNL     1       1.010  -0.985  -1.025  1.00  0.00           F  
HETATM    8  H1  UNL     1      -1.732  -1.036  -0.007  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    6    7
END
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SMILES for HMDB0014118 (Trifluoroacetic acid)

OC(=O)C(F)(F)F
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INCHI for HMDB0014118 (Trifluoroacetic acid)

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Acide trifluoroacetiqueChEBI
CF3COOHChEBI
Perfluoroacetic acidChEBI
TFAChEBI
TrifluoressigsaeureChEBI
PerfluoroacetateGenerator
TrifluoroacetateGenerator
Kyselina trifluoroctovaHMDB
Trifluoracetic acidHMDB
TrifluoressigsaureHMDB
Trifluoro-acetic acidHMDB
Trifluoroacetic acid (acd/name 4.0)HMDB
Trifluoroethanoic acidHMDB
Trifluoroacetate, cesiumHMDB
Cesium trifluoroacetateHMDB
Acid, trifluoroaceticHMDB
Chemical FormulaC2HF3O2
Average Molecular Weight114.0233
Monoisotopic Molecular Weight113.992863891
IUPAC Nametrifluoroacetic acid
Traditional Nametrifluoroacetic acid
CAS Registry Number76-05-1
SMILES
OC(=O)C(F)(F)F
InChI Identifier
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChI KeyDTQVDTLACAAQTR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAlpha-halocarboxylic acids and derivatives
Direct ParentAlpha-halocarboxylic acids
Alternative Parents
Substituents
  • Alpha-halocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15.4 °CNot Available
Boiling Point72.4 °CNot Available
Water Solubility1000 mg/mL at 20 °CMiscible
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.44 g/LALOGPS
logP1.35ALOGPS
logP0.91ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)0.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity13.65 m³·mol⁻¹ChemAxon
Polarizability5.62 ųChemAxon
Number of Rings0ChemAxon
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]+123.6630932474
DeepCCS[M-H]-121.64430932474
DeepCCS[M-2H]-157.31630932474
DeepCCS[M+Na]+131.73430932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-118.132859911
AllCCS[M+Na-2H]-121.932859911
AllCCS[M+HCOO]-126.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.06 minutes32390414
Predicted by Siyang on May 30, 202210.4451 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.02 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid162.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1201.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid423.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid148.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid315.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid134.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid356.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid454.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)454.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid761.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid231.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid869.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid293.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate671.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA368.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water254.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trifluoroacetic acidOC(=O)C(F)(F)F1098.2Standard polar33892256
Trifluoroacetic acidOC(=O)C(F)(F)F693.6Standard non polar33892256
Trifluoroacetic acidOC(=O)C(F)(F)F623.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Trifluoroacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(F)(F)F590.8Semi standard non polar33892256
Trifluoroacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(F)(F)F814.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Trifluoroacetic acid EI-B (Non-derivatized)splash10-0fr2-9000000000-aed48110ad973f60f9672017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trifluoroacetic acid EI-B (Non-derivatized)splash10-0fr2-9000000000-aed48110ad973f60f9672018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9800000000-64af0ed90b44921a85982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-6486af0c8d0cb2ffc0462017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetic acid 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 - Trifluoroacetic acid 10V, Positive-QTOFsplash10-014i-0900000000-4123b2a64da148de55202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 20V, Positive-QTOFsplash10-014i-0900000000-5fafa8af09d8d967e9342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 40V, Positive-QTOFsplash10-00r6-9400000000-9e0a359637ad331a88cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 10V, Negative-QTOFsplash10-03di-0900000000-e075928119727c5bd97c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 20V, Negative-QTOFsplash10-03di-1900000000-7ac289544d7fbcd31ddc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 40V, Negative-QTOFsplash10-03di-1900000000-c819a03ff7e001afe0802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 10V, Positive-QTOFsplash10-014i-0900000000-81fa945f315b69cbc9712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 20V, Positive-QTOFsplash10-014i-0900000000-81fa945f315b69cbc9712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 40V, Positive-QTOFsplash10-014i-9000000000-c843b2c6c3dbe039e9312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 10V, Negative-QTOFsplash10-03di-0900000000-9e0ad7eda719e2713e8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 20V, Negative-QTOFsplash10-03di-0900000000-9e0ad7eda719e2713e8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetic acid 40V, Negative-QTOFsplash10-03di-0900000000-9e0ad7eda719e2713e8a2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrifluoroacetic_acid
METLIN IDNot Available
PubChem Compound6422
PDB IDNot Available
ChEBI ID45892
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Yi GS, Lee WB, Chow GM: Synthesis of LiYF4, BaYF5, and NaLaF4 optical nanocrystals. J Nanosci Nanotechnol. 2007 Aug;7(8):2790-4. [PubMed:17685299 ]
  2. Marchetti F, Marchetti F, Melai B, Pampaloni G, Zacchini S: Synthesis and reactivity of Haloacetato derivatives of iron(II) including the crystal and the molecular structure of [Fe(CF3COOH)2(micro-CF3COO)2]n. Inorg Chem. 2007 Apr 16;46(8):3378-84. Epub 2007 Mar 13. [PubMed:17352467 ]

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. NADH-ubiquinone oxidoreductase chain 1
General function:
Involved in oxidation reduction
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
MT-ND1
Uniprot ID:
P03886
Molecular weight:
35660.055
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Hanley PJ, Ray J, Brandt U, Daut J: Halothane, isoflurane and sevoflurane inhibit NADH:ubiquinone oxidoreductase (complex I) of cardiac mitochondria. J Physiol. 2002 Nov 1;544(Pt 3):687-93. [PubMed:12411515 ]
Enzyme Details
2. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Restrepo JG, Garcia-Martin E, Martinez C, Agundez JA: Polymorphic drug metabolism in anaesthesia. Curr Drug Metab. 2009 Mar;10(3):236-46. [PubMed:19442086 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. ATP synthase subunit delta, mitochondrial
General function:
Involved in hydrogen ion transporting ATP synthase activity, rotational mechanism
Specific function:
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP turnover in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Part of the complex F(1) domain and of the central stalk which is part of the complex rotary element. Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits
Gene Name:
ATP5D
Uniprot ID:
P30049
Molecular weight:
17489.8
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
5. Calcium-transporting ATPase type 2C member 1
General function:
Involved in ATP binding
Specific function:
This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of the calcium.
Gene Name:
ATP2C1
Uniprot ID:
P98194
Molecular weight:
96959.125
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
6. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. Restrepo JG, Garcia-Martin E, Martinez C, Agundez JA: Polymorphic drug metabolism in anaesthesia. Curr Drug Metab. 2009 Mar;10(3):236-46. [PubMed:19442086 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  3. Spracklin DK, Hankins DC, Fisher JM, Thummel KE, Kharasch ED: Cytochrome P450 2E1 is the principal catalyst of human oxidative halothane metabolism in vitro. J Pharmacol Exp Ther. 1997 Apr;281(1):400-11. [PubMed:9103523 ]
Enzyme Details
7. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
8. Cytochrome P450 2B6
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
9. Cytochrome P450 2A6
General function:
Involved in monooxygenase activity
Specific function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular weight:
56517.005
References
  1. Restrepo JG, Garcia-Martin E, Martinez C, Agundez JA: Polymorphic drug metabolism in anaesthesia. Curr Drug Metab. 2009 Mar;10(3):236-46. [PubMed:19442086 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
10. Glutamate [NMDA] receptor subunit 3B
General function:
Involved in ionotropic glutamate receptor activity
Specific function:
NMDA receptor subtype of glutamate-gated ion channels with reduced single-channel conductance, low calcium permeability and low voltage-dependent sensitivity to magnesium. Mediated by glycine
Gene Name:
GRIN3B
Uniprot ID:
O60391
Molecular weight:
112991.0
References
  1. Perouansky M, Kirson ED, Yaari Y: Halothane blocks synaptic excitation of inhibitory interneurons. Anesthesiology. 1996 Dec;85(6):1431-8; discussion 29A. [PubMed:8968191 ]

Only showing the first 10 proteins. There are 22 proteins in total.

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