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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:00:16 UTC
Update Date2021-09-14 15:18:57 UTC
HMDB IDHMDB0060405
Secondary Accession Numbers
  • HMDB60405
Metabolite Identification
Common Name5'-Deoxy-5-fluorocytidine
Description5'-Deoxy-5-fluorocytidine belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. 5'-Deoxy-5-fluorocytidine is an extremely weak basic (essentially neutral) compound (based on its pKa). 5'-Deoxy-5-fluorocytidine exists in all living organisms, ranging from bacteria to humans. Capecitabine (Xeloda, Roche) is an orally-administered chemotherapeutic agent used in the treatment of metastatic breast and colorectal cancers. Capecitabine is a prodrug, that is enzymatically converted to 5-fluorouracil in the tumor, where it inhibits DNA synthesis and slows growth of tumor tissue. 5'-Deoxy-5-fluorocytidine is a metabolite of capecitabine.
Structure
Data?1563866056
SynonymsNot Available
Chemical FormulaC9H12FN3O4
Average Molecular Weight245.2077
Monoisotopic Molecular Weight245.081184092
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2-dihydropyrimidin-2-one
Traditional Name5'-deoxy-5-fluorocytidine
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1O
InChI Identifier
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
InChI KeyYSNABXSEHNLERR-ZIYNGMLESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class5'-deoxyribonucleosides
Sub ClassNot Available
Direct Parent5'-deoxyribonucleosides
Alternative Parents
Substituents
  • 5'-deoxyribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Aminopyrimidine
  • Halopyrimidine
  • Pyrimidone
  • Aryl fluoride
  • Aryl halide
  • Hydropyrimidine
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Tetrahydrofuran
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
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
Water Solubility0.64 g/LALOGPS
logP-1.1ALOGPS
logP-1.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.59ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability21.56 ųChemAxon
Number of Rings2ChemAxon
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]+152.05830932474
DeepCCS[M-H]-149.66230932474
DeepCCS[M-2H]-183.7830932474
DeepCCS[M+Na]+158.47130932474
AllCCS[M+H]+155.432859911
AllCCS[M+H-H2O]+151.632859911
AllCCS[M+NH4]+158.932859911
AllCCS[M+Na]+160.032859911
AllCCS[M-H]-151.732859911
AllCCS[M+Na-2H]-151.732859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5'-Deoxy-5-fluorocytidineC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1O3734.1Standard polar33892256
5'-Deoxy-5-fluorocytidineC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1O2142.8Standard non polar33892256
5'-Deoxy-5-fluorocytidineC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1O2181.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5'-Deoxy-5-fluorocytidine,1TMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O2103.9Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,1TMS,isomer #2C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C2132.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,1TMS,isomer #3C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O2100.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,1TMS,isomer #4C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O2058.4Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O2156.9Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TMS,isomer #2C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2143.7Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TMS,isomer #3C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O2092.4Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TMS,isomer #4C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C2175.4Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TMS,isomer #5C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C2101.7Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TMS,isomer #6C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O2094.7Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2214.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TMS,isomer #2C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O2132.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TMS,isomer #3C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2120.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TMS,isomer #4C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C2138.0Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,4TMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2183.1Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,4TMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2206.8Standard non polar33892256
5'-Deoxy-5-fluorocytidine,4TMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2525.0Standard polar33892256
5'-Deoxy-5-fluorocytidine,1TBDMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2363.9Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,1TBDMS,isomer #2C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2380.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,1TBDMS,isomer #3C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O2355.9Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,1TBDMS,isomer #4C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O)[C@H](O)[C@@H]1O2370.2Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TBDMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2630.0Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TBDMS,isomer #2C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2631.0Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TBDMS,isomer #3C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2596.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TBDMS,isomer #4C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2641.7Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TBDMS,isomer #5C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2604.8Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,2TBDMS,isomer #6C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O2561.6Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TBDMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2844.2Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TBDMS,isomer #2C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2773.6Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TBDMS,isomer #3C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2794.3Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,3TBDMS,isomer #4C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2780.6Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,4TBDMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2961.1Semi standard non polar33892256
5'-Deoxy-5-fluorocytidine,4TBDMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2975.0Standard non polar33892256
5'-Deoxy-5-fluorocytidine,4TBDMS,isomer #1C[C@H]1O[C@@H](N2C=C(F)C(=N[Si](C)(C)C(C)(C)C)N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2910.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Deoxy-5-fluorocytidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9210000000-9e3466f322a71a8faa1f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Deoxy-5-fluorocytidine GC-MS (3 TMS) - 70eV, Positivesplash10-00n1-6896700000-73f948f97493f63b08772017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Deoxy-5-fluorocytidine 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 - 5'-Deoxy-5-fluorocytidine 10V, Positive-QTOFsplash10-001i-0910000000-032e0321a8c4aeee72f02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 20V, Positive-QTOFsplash10-001i-0900000000-ce61dba9f0b0828ec9362017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 40V, Positive-QTOFsplash10-0w3c-7900000000-2cd6e57546558d390a812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 10V, Negative-QTOFsplash10-002f-0890000000-8f685d78656ff605ad372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 20V, Negative-QTOFsplash10-004i-5930000000-f165a2b6eba7865e3cc92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 40V, Negative-QTOFsplash10-0006-9300000000-68e982d847d1969121362017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 10V, Positive-QTOFsplash10-001j-3910000000-841ae702c35c85b9aa372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 20V, Positive-QTOFsplash10-001r-7900000000-359ef082095d14b594e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 40V, Positive-QTOFsplash10-001i-8900000000-0f51da014988487d1c552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 10V, Negative-QTOFsplash10-002f-0590000000-de6dd0c49dccdbe6d4fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 20V, Negative-QTOFsplash10-0f96-6900000000-0b7068a0a35a655bd6492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxy-5-fluorocytidine 40V, Negative-QTOFsplash10-0006-9400000000-251361c3ec0189c629d42021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
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 IDC16635
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10037499
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
Capecitabine + Water → 5'-Deoxy-5-fluorocytidine + 1-Pentanol + Carbon dioxidedetails
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Shows high catalytic efficiency for hydrolysis of cocaine, 4-methylumbelliferyl acetate, heroin and 6-monoacetylmorphine.
Gene Name:
CES2
Uniprot ID:
O00748
Molecular weight:
68898.39
Reactions
Capecitabine + Water → 5'-Deoxy-5-fluorocytidine + 1-Pentanol + Carbon dioxidedetails
General function:
Involved in zinc ion binding
Specific function:
This enzyme scavenge exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
Gene Name:
CDA
Uniprot ID:
P32320
Molecular weight:
16184.545
Reactions
5'-Deoxy-5-fluorocytidine + Water → 5'-Deoxy-5-fluorouridine + Ammoniadetails