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Showing Compound CTP (FDB030748)

Record Information
Version1.0
Creation date2015-05-07 20:00:05 UTC
Update date2020-09-17 15:41:05 UTC
Primary IDFDB030748
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCTP
DescriptionCytidine triphosphate, also known as 5'-CTP or H4CTP, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. CTP, much like ATP, consists of a ribose sugar, and three phosphate groups. Cytidine triphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). CTP is a high-energy molecule similar to ATP, but its role as an energy coupler is limited to a much smaller subset of metabolic reactions. Cytidine triphosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, Cytidine triphosphate has been detected, but not quantified in, several different foods, such as mung beans, wild rices, jostaberries, radish, and common mushrooms. This could make cytidine triphosphate a potential biomarker for the consumption of these foods. Cytidine triphosphate is a pyrimidine nucleoside triphosphate. CTP acts as an inhibitor of the enzyme aspartate carbamoyltransferase, which is used in pyrimidine biosynthesis. CTP is a substrate in the synthesis of RNA. The major difference between the two molecules is the base used, which in CTP is cytosine. CTP is a coenzyme in metabolic reactions like the synthesis of glycerophospholipids and glycosylation of proteins.
CAS Number65-47-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5'-CTPChEBI
Cytidine 5'-triphosphateChEBI
CYTIDINE-5'-triphosphATEChEBI
H4CTPChEBI
Cytidine 5'-triphosphoric acidGenerator
CYTIDINE-5'-triphosphoric acidGenerator
Cytidine triphosphoric acidGenerator
5'-(Tetrahydrogen triphosphate) cytidineHMDB
CTPHMDB
Cytidine 3'-triphosphateHMDB
Cytidine 5'-(tetrahydrogen triphosphate)HMDB
Cytidine 5-prime-triphosphateHMDB
Cytidine monoHMDB
Cytidine mono(tetrahydrogen triphosphate) (ester)HMDB
Deoxycytosine triphosphateHMDB
Triphosphate, cytidineHMDB
CRPPPHMDB
Magnesium CTPHMDB
MG CTPHMDB
Predicted Properties
PropertyValueSource
Water Solubility11.2 g/LALOGPS
logP-0.34ALOGPS
logP-4.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.94ChemAxon
pKa (Strongest Basic)-0.076ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area268.2 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity87.16 m³·mol⁻¹ChemAxon
Polarizability35.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16N3O14P3
IUPAC name({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
InChI IdentifierInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChI KeyPCDQPRRSZKQHHS-XVFCMESISA-N
Isomeric SMILESNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Average Molecular Weight483.1563
Monoisotopic Molecular Weight482.984511771
Classification
Description Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Hydroxypyrimidine
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Heteroaromatic compound
  • Tetrahydrofuran
  • 1,2-diol
  • Secondary alcohol
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Predicted GC-MSCTP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002b-8965400000-028238d320c37d90d959Spectrum
Predicted GC-MSCTP, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03l3-4529211000-fc9c3bce80ab4bd56becSpectrum
Predicted GC-MSCTP, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_16, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCTP, TMS_2_17, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00b9-5685900000-b067d3b0af4c194d5224Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4i-0309200000-33e695326ec0d28103b4Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-057j-1926700000-417741bbe965170223c0Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, negativesplash10-001i-0201900000-d0f4b76212c986ba5256Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, negativesplash10-053r-0602900000-3b15e1314bb085815ee1Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, negativesplash10-053r-0913800000-a9781bf9478c1556ea6fSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, negativesplash10-0a59-1903500000-ca05dcfb3a7e6249de5fSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, negativesplash10-0a59-1912200000-ed35edf8dd897cfb189fSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, negativesplash10-0a4i-1912100000-02368a767858b532e343Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, negativesplash10-0a4i-1901100000-7e158597e6539f859f18Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, negativesplash10-0a4i-2901000000-e6ffe54064813cca999aSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, negativesplash10-0a4i-2901000000-878ed1a77bece120cab0Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, negativesplash10-0a4i-3900000000-5609836a3262551e3f22Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, negativesplash10-0a6r-4900000000-25ee9e049ac582f88998Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, negativesplash10-0a6r-6900000000-df141b7c324466d11ca1Spectrum
MS/MSLC-MS/MS Spectrum - n/a 33V, negativesplash10-001i-0109000000-e4e73cfc21a26fa84c94Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 18V, negativesplash10-001i-0100900000-1d8f337531a62dff2aefSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 23V, negativesplash10-053r-0703900000-43af4aa75af7c1b90a19Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 29V, negativesplash10-0a4i-0902200000-9cabc619fb140d01b9d7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0901100000-c35d289f50f6f03e2607Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2901000000-52ceb0833c1f651ee73eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-5900000000-b2b882bb438556aea202Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-0520900000-0e5b8be0fa0c2178439bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bwi-9660200000-4db67ca241ce3068a27fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-1f093b0fe69d03ecea98Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,1H] 2D NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference