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Showing Compound dCTP (FDB022359)

Record Information
Version1.0
Creation date2011-09-21 00:12:43 UTC
Update date2020-09-17 15:41:24 UTC
Primary IDFDB022359
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamedCTP
DescriptiondCTP, also known as deoxy-CTP, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. dCTP is an extremely weak basic (essentially neutral) compound (based on its pKa). dCTP exists in all living species, ranging from bacteria to humans. Within humans, dCTP participates in a number of enzymatic reactions. In particular, cytidine triphosphate and dCTP can be biosynthesized from uridine triphosphate through its interaction with the enzyme CTP synthase 1. In addition, dCTP can be biosynthesized from dCDP; which is catalyzed by the enzyme nucleoside diphosphate kinase 6. In humans, dCTP is involved in the metabolic disorder called the beta-ureidopropionase deficiency pathway. Outside of the human body, dCTP is found, on average, in the highest concentration within beers. dCTP has also been detected, but not quantified in, several different foods, such as common verbena, ryes, sorghums, white lupines, and mugworts. This could make dCTP a potential biomarker for the consumption of these foods.
CAS Number2056-98-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2'-Deoxycytidine 5'-triphosphateChEBI
Deoxycytidine 5'-triphosphateChEBI
Deoxycytidine triphosphateChEBI
2'-Deoxycytidine 5'-triphosphoric acidGenerator
Deoxycytidine 5'-triphosphoric acidGenerator
Deoxycytidine triphosphoric acidGenerator
2'-Deoxycytidine-5'-triphosphateHMDB
Deoxy-CTPHMDB
Deoxycytidine-triphosphateHMDB
2'-Deoxycytidine 5'-triphosphate, 3H-labeledHMDB
2'-Deoxycytidine 5'-triphosphate, p-(32)p-labeledHMDB
2'-Deoxycytidine 5'-triphosphate, magnesium saltHMDB
2'-Deoxycytidine 5'-triphosphate, p''-(32)p-labeledHMDB
2'-DeoxyCTPHMDB
2'-Deoxycytidine 5'-(tetrahydrogen triphosphate)HMDB
2’-DeoxyCTPHMDB
2’-Deoxycytidine 5’-(tetrahydrogen triphosphate)HMDB
2’-Deoxycytidine 5’-triphosphateHMDB
5'-DCTPHMDB
5’-DCTPHMDB
Deoxy-5'-CTPHMDB
Deoxy-5’-CTPHMDB
Deoxycytidine 5’-triphosphateHMDB
dCTPHMDB
2'-Deoxycytidine 5'-triateChEBI
2'-Deoxycytidine 5'-triic acidGenerator
2'-Deoxycytidine-5'-triateHMDB
2'-deoxycytidine-5'-triphosphatehmdb
deoxy-CTPhmdb
Deoxycytidine 5'-triateChEBI
Deoxycytidine 5'-triic acidGenerator
Deoxycytidine triateChEBI
Deoxycytidine triic acidGenerator
Deoxycytidine-triateHMDB
deoxycytidine-triphosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP-0.52ALOGPS
logP-3.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.99ChemAxon
pKa (Strongest Basic)0.21ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area247.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity85.65 m³·mol⁻¹ChemAxon
Polarizability35.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16N3O13P3
IUPAC name({[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
InChI IdentifierInChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChI KeyRGWHQCVHVJXOKC-SHYZEUOFSA-N
Isomeric SMILESNC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Average Molecular Weight467.1569
Monoisotopic Molecular Weight466.989597149
Classification
Description Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine deoxyribonucleotides
Direct ParentPyrimidine 2'-deoxyribonucleoside triphosphates
Alternative Parents
Substituents
  • Pyrimidine 2'-deoxyribonucleoside triphosphate
  • Hydroxypyrimidine
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSdCTP, non-derivatized, GC-MS Spectrumsplash10-03di-1900000000-3d90990d3831fc38abb6Spectrum
GC-MSdCTP, non-derivatized, GC-MS Spectrumsplash10-03di-1900000000-3d90990d3831fc38abb6Spectrum
Predicted GC-MSdCTP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9734200000-676373c19e4530dc2572Spectrum
Predicted GC-MSdCTP, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dm-9207110000-47dd719accdfad2d1bb7Spectrum
Predicted GC-MSdCTP, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSdCTP, TBDMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, negativesplash10-014i-0100900000-0c4be9d6bd044dcc30a02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, negativesplash10-066r-0703900000-fba71bd6110938a887172020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 28V, negativesplash10-0a4i-0903100000-bc9ee1b07578fee8fe602020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 34V, negativesplash10-0a4i-1912000000-502a328c4dd3b85b12612020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 41V, negativesplash10-0a4i-3910000000-24e79fde8d9f943e59182020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 47V, negativesplash10-0a6r-7910000000-97e0df7b280b0847ad0e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 56V, negativesplash10-056r-9600000000-76ddb7ea2b1e0425b8bf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 64V, negativesplash10-004i-9300000000-d6ad5706c5825292a03c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 77V, negativesplash10-004i-9100000000-df323aba3fe0d34ef4472020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, negativesplash10-014i-0419100000-8e37a6184a56a1ce0b9e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, negativesplash10-0a4i-0190000000-e5ee855f41773e79d6032020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, negativesplash10-0a4r-1950000000-00c42d75643af2669e6b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, negativesplash10-014r-0119100000-ec7aadc4870ab3921ecc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, negativesplash10-052r-0691000000-113e1278b4a989de2daa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, positivesplash10-0006-0900400000-65f4077bcb5020b2d9a12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 32V, positivesplash10-00di-0102900000-863c74032b703a479a572020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-014i-0100900000-764a12da50ad51ce04972020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-03di-0900200000-7b013855e19e8393c74d2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-939cbd147b029e517cc12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2911000000-f4b496ca2bd6dcb383612015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-4900000000-a5e5fd690ddf513102792015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xu-4110900000-42349a9362c5d3d7c6ef2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057r-9540100000-7a06dee6889dcffec4e92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9610000000-0a85daf50b374c5ac8ba2015-09-15View Spectrum
NMRNot Available
ChemSpider ID58601
ChEMBL IDCHEMBL560403
KEGG Compound IDC00458
Pubchem Compound ID65091
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00998
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35027
KNApSAcK IDNot Available
HET IDDCP
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDdCTP
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Uridine-cytidine kinase-like 1UCKL1Q9NWZ5
DNA polymerase alpha catalytic subunitPOLA1P09884
DNA polymerase epsilon subunit 4POLE4Q9NR33
DNA polymerase delta catalytic subunitPOLD1P28340
DNA polymerase zeta catalytic subunitREV3LO60673
DNA polymerase epsilon catalytic subunit APOLEQ07864
DNA polymerase epsilon subunit 3POLE3Q9NRF9
DNA polymerase epsilon subunit 2POLE2P56282
Myb-binding protein 1AMYBBP1AQ9BQG0
DNA polymerase thetaPOLQO75417
DNA polymerase delta subunit 3POLD3Q15054
Pathways
NameSMPDB LinkKEGG Link
Pyrimidine MetabolismSMP00046 map00240
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference