Showing metabocard for Cytidine 2',3'-cyclic phosphate (BMDB0011691)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:22:59 UTC
Update Date2020-05-11 20:42:35 UTC
BMDB IDBMDB0011691
Secondary Accession Numbers
  • BMDB11691
Metabolite Identification
Common NameCytidine 2',3'-cyclic phosphate
DescriptionCytidine 2',3'-cyclic phosphate belongs to the class of organic compounds known as 2',3'-cyclic pyrimidine nucleotides. These are pyrimidine nucleotides in which the oxygen atoms linked to the C2 and C3 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Based on a literature review a significant number of articles have been published on Cytidine 2',3'-cyclic phosphate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cytidine 2',3'-cyclic phosphoric acidGenerator
2',3' Cyclic CMPHMDB
2',3' Cyclic-CMPHMDB
Cyclic(2',3')-CMPHMDB
Cytidine-2',3'-cyclophosphateHMDB
Chemical FormulaC9H12N3O7P
Average Molecular Weight305.1812
Monoisotopic Molecular Weight305.041286265
IUPAC Name1-[(3aR,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-amino-1,2-dihydropyrimidin-2-one
Traditional Name1-[(3aR,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-aminopyrimidin-2-one
CAS Registry Number15718-51-1
SMILES
NC1=NC(=O)N(C=C1)C1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12
InChI Identifier
InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1
InChI KeyNMPZCCZXCOMSDQ-ZRTZXPPTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2',3'-cyclic pyrimidine nucleotides. These are pyrimidine nucleotides in which the oxygen atoms linked to the C2 and C3 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassCyclic pyrimidine nucleotides
Direct Parent2',3'-cyclic pyrimidine nucleotides
Alternative Parents
Substituents
  • 2',3'-cyclic pyrimidine ribonucleotide
  • Ribonucleoside 3'-phosphate
  • Aminopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Tetrahydrofuran
  • 1,3_dioxaphospholane
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ALOGPS
logP-2.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)-0.65ChemAxon
pKa (Strongest Basic)1.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area143.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.64 m³·mol⁻¹ChemAxon
Polarizability25.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00rx-5940000000-8ab4c4a156dd13eee927View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3913000000-33e0f0bba64d9939e84eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0901000000-f9f0fdfd685c0f6d0009View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-dad12eb9fc7a3373782cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-03di-0900000000-6e1a86cabcec8891dda9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-03di-4900000000-aecd73e537bb4318b1c3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-b74f28f59440ae1f96f5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-03di-3900000000-9cc2cbbabcad93d3efecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-72e18b487faf7c919791View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-0900000000-3b3614c0d13e95e4d276View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-15c4e619992ee25f8e94View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0901000000-7ef02eb4f51fe6099399View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-03xu-9600000000-2921e887ac0b2dfcf98eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0901000000-e7f102f4bea63f5e5fdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-cb3d80cc5dffe05f6888View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9600000000-6f0a550e121f5621a2f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0nmi-1394000000-318f2cd988d67fcae4caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-7971000000-a038ae20ec94c0e427e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-a171fcfbd0db4fdcd822View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-0409000000-f8f0a161b78ae9d4d448View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9543000000-63b886b4a09466e8c05bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9250000000-0c74f4f2bc95cd02b0f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0903000000-88b3fcac211e9ba6e75eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1902000000-4245b167806855aff9e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-4920000000-8f8af5c215ccf5b8e0d2View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011691
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028378
KNApSAcK IDNot Available
Chemspider ID35032090
KEGG Compound IDC00127
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlutathione disulfide
METLIN IDNot Available
PubChem Compound53481030
PDB IDNot Available
ChEBI ID177258
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available