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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
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-b067d3b0af4c194d52242012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4i-0309200000-33e695326ec0d28103b42012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-057j-1926700000-417741bbe965170223c02012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, negativesplash10-001i-0201900000-d0f4b76212c986ba52562020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, negativesplash10-053r-0602900000-3b15e1314bb085815ee12020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, negativesplash10-053r-0913800000-a9781bf9478c1556ea6f2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, negativesplash10-0a59-1903500000-ca05dcfb3a7e6249de5f2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, negativesplash10-0a59-1912200000-ed35edf8dd897cfb189f2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, negativesplash10-0a4i-1912100000-02368a767858b532e3432020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, negativesplash10-0a4i-1901100000-7e158597e6539f859f182020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, negativesplash10-0a4i-2901000000-e6ffe54064813cca999a2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, negativesplash10-0a4i-2901000000-878ed1a77bece120cab02020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, negativesplash10-0a4i-3900000000-5609836a3262551e3f222020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, negativesplash10-0a6r-4900000000-25ee9e049ac582f889982020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, negativesplash10-0a6r-6900000000-df141b7c324466d11ca12020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 33V, negativesplash10-001i-0109000000-e4e73cfc21a26fa84c942020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 18V, negativesplash10-001i-0100900000-1d8f337531a62dff2aef2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 23V, negativesplash10-053r-0703900000-43af4aa75af7c1b90a192020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 29V, negativesplash10-0a4i-0902200000-9cabc619fb140d01b9d72020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0901100000-c35d289f50f6f03e26072016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2901000000-52ceb0833c1f651ee73e2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-5900000000-b2b882bb438556aea2022016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-0520900000-0e5b8be0fa0c2178439b2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bwi-9660200000-4db67ca241ce3068a27f2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-1f093b0fe69d03ecea982016-09-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
2D NMR[1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
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