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Showing Compound Cytidine 5'-(dihydrogen phosphate) (FDB011882)

Record Information
Version1.0
Creation date2010-04-08 22:09:52 UTC
Update date2019-11-26 03:05:39 UTC
Primary IDFDB011882
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCytidine 5'-(dihydrogen phosphate)
DescriptionCytosine arabinose-5'-phosphate, also known as acids, polycytidylic or cytosine polynucleotides, belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. Cytosine arabinose-5'-phosphate is found, on average, in the highest concentration within milk (cow). Cytosine arabinose-5'-phosphate has also been detected, but not quantified in, pulses. This could make cytosine arabinose-5'-phosphate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cytosine arabinose-5'-phosphate.
CAS Number63-37-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Cytosine arabinose-5'-phosphoric acidGenerator
Cytidine 5'-(dihydrogen phosphoric acid)HMDB
Acids, polycytidylicHMDB
Cytosine polynucleotidesHMDB
Poly CHMDB
Polynucleotides, cytosineHMDB
C, PolyHMDB
Polycytidylic acidsHMDB
5-CytidylateHMDB
5-Cytidylic acidHMDB
5'-CMPbiospider
5'-Cytidylic acid, 9CI, 8CIdb_source
CMPbiospider
Cytidine 5'-ateHMDB
Cytidine 5'-monoateChEBI
Cytidine 5'-monoic acidGenerator
Cytidine 5'-monoorateHMDB
Cytidine 5'-monooric acidHMDB
Cytidine 5'-monophosphatebiospider
Cytidine 5'-monophosphoratebiospider
Cytidine 5'-monophosphoric acidbiospider
Cytidine 5'-orateHMDB
Cytidine 5'-oric acidHMDB
Cytidine 5'-phosphatebiospider
Cytidine 5'-phosphoratebiospider
Cytidine 5'-phosphoric aciddb_source
Cytidine mono(dihydrogen ate)HMDB
Cytidine monoateHMDB
Cytidine monophosphatemanual
Cytidine-5'-monoateChEBI
Cytidine-5'-monoic acidGenerator
Cytidylatemanual
Cytidylic acidChEBI
pCChEBI
Predicted Properties
PropertyValueSource
Water Solubility4.89 g/LALOGPS
logP-2ALOGPS
logP-3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)2.57ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area176.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.83 m³·mol⁻¹ChemAxon
Polarizability27.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14N3O8P
IUPAC name{[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
InChI IdentifierInChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)
InChI KeyIERHLVCPSMICTF-UHFFFAOYSA-N
Isomeric SMILESOC1C(O)C(OC1COP(O)(O)=O)N1C=CC(=N)N=C1O
Average Molecular Weight323.1965
Monoisotopic Molecular Weight323.051850951
Classification
Description Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine ribonucleotides
Direct ParentPyrimidine ribonucleoside monophosphates
Alternative Parents
Substituents
  • Pyrimidine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Aminopyrimidine
  • Pyrimidone
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 33.45%; H 4.37%; N 13.00%; O 39.60%; P 9.58%DFC
Melting PointMp 233 dec. (monohydrate)DFC
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-MSCytidine 5'-(dihydrogen phosphate), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9510000000-e2c5fb35ca9de806fdd1Spectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_3_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_3_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_3_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_3_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCytidine 5'-(dihydrogen phosphate), TMS_3_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0901000000-74cc09b6afe230ac2f3b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-e684c62be0364b92eb982015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-7900000000-9ea3f20b72c079b85fbf2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0200-9848000000-90dcc7853f9127be7cd12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-65f0668e20ac68ad2da42015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-b0126a942406e80ca0082015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-024i-0988000000-8c6e5b45eb57bb0b4ba22021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0920000000-aeff826b66dc61a2eb7c2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-7900000000-930ba7f66dc58ef04d3a2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3409000000-52a220c57d7ec5346f822021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-51863ddac1b6d47b88f82021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-5fcfbdf7a01dd3366a682021-10-12View Spectrum
NMRNot Available
ChemSpider ID5901
ChEMBL IDCHEMBL307679
KEGG Compound IDC00055
Pubchem Compound ID6131
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00095
CRC / DFC (Dictionary of Food Compounds) IDHBM87-Q:HBM87-Q
EAFUS IDNot Available
Dr. Duke IDCYTIDINE-5'-MONOPHOSPHATE
BIGG ID33689
KNApSAcK IDNot Available
HET IDC
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCytidine_monophosphate
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
N-acylneuraminate cytidylyltransferaseCMASQ8NFW8
Phosphatidylcholine:ceramide cholinephosphotransferase 2SGMS2Q8NHU3
Phosphatidylcholine:ceramide cholinephosphotransferase 1SGMS1Q86VZ5
Cytosolic 5'-nucleotidase 3NT5C3Q9H0P0
Uridine-cytidine kinase-like 1UCKL1Q9NWZ5
UMP-CMP kinase 2, mitochondrialCMPK2Q5EBM0
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferaseST3GAL3Q11203
Alpha-N-acetylneuraminide alpha-2,8-sialyltransferaseST8SIA1Q92185
Lactosylceramide alpha-2,3-sialyltransferaseST3GAL5Q9UNP4
Type 2 lactosamine alpha-2,3-sialyltransferaseST3GAL6Q9Y274
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1ST3GAL1Q11201
Phosphopantothenate--cysteine ligasePPCSQ9HAB8
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 4ST3GAL4Q11206
Alpha-N-acetyl-neuraminyl-2,3-beta-galactosyl-1,3-N-acetyl-galactosaminide alpha-2,6-sialyltransferaseST6GALNAC4Q9H4F1
Pathways
NameSMPDB LinkKEGG Link
Phosphatidylinositol Phosphate MetabolismSMP00463 map00562
Plasmalogen SynthesisSMP00479 Not Available
Pyrimidine MetabolismSMP00046 map00240
Transcription/TranslationSMP00019 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference