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Showing Compound Deoxyribose 1-phosphate (FDB022571)

Record Information
Version1.0
Creation date2011-09-21 00:16:07 UTC
Update date2015-07-21 06:57:16 UTC
Primary IDFDB022571
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDeoxyribose 1-phosphate
DescriptionDeoxyribose 1-phosphate belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Deoxyribose 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Deoxyribose 1-phosphate exists in all living species, ranging from bacteria to humans.
CAS Number17210-42-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Deoxy-1-O-phosphono-D-erythro-pentofuranoseChEBI
2-Deoxy-1-O-phosphono-D-ribofuranoseChEBI
2-Deoxy-D-ribose 1-phosphateChEBI
2-Deoxy-D-ribose 1-phosphoric acidGenerator
Deoxyribose 1-phosphoric acidGenerator
2-Deoxy-alpha-D-ribose 1-phosphateHMDB
2-Deoxy-alpha-delta-ribose 1-phosphateHMDB
2-Deoxy-D-erythro-pentofuranose 1-phosphateHMDB
2-Deoxy-D-ribose-1-phosphateHMDB
2-Deoxy-delta-erythro-pentofuranose 1-phosphateHMDB
2-Deoxy-delta-ribose 1-phosphateHMDB
2-Deoxy-delta-ribose-1-phosphateHMDB
2-Deoxyribofuranose 1-phosphateHMDB
D-2-Deoxy-ribofuranose 1-phosphateHMDB
delta-2-Deoxy-ribofuranose 1-phosphateHMDB
Deoxyribose-1-phosphateHMDB
2-Deoxyribose 1-phosphateHMDB
2-Deoxyribose 1-phosphate, (alpha-D-erythro)-isomerHMDB
2-Deoxyribose 1-phosphate, (beta-D-erythro)-isomerHMDB
2-Deoxy-1-O-ONO-D-erythro-pentofuranoseChEBI
2-Deoxy-1-O-ONO-D-ribofuranoseChEBI
2-Deoxy-alpha-D-ribose 1-ateHMDB
2-deoxy-alpha-D-ribose 1-phosphatehmdb
2-Deoxy-alpha-delta-ribose 1-ateHMDB
2-deoxy-alpha-delta-ribose 1-phosphatehmdb
2-Deoxy-D-erythro-pentofuranose 1-ateHMDB
2-deoxy-d-erythro-pentofuranose 1-phosphatehmdb
2-Deoxy-D-ribose 1-ateChEBI
2-Deoxy-D-ribose 1-ic acidGenerator
2-deoxy-d-ribose 1-phosphatehmdb
2-Deoxy-D-ribose-1-ateHMDB
2-deoxy-D-ribose-1-phosphatehmdb
2-Deoxy-delta-erythro-pentofuranose 1-ateHMDB
2-deoxy-delta-erythro-pentofuranose 1-phosphatehmdb
2-Deoxy-delta-ribose 1-ateHMDB
2-deoxy-delta-ribose 1-phosphatehmdb
2-Deoxy-delta-ribose-1-ateHMDB
2-deoxy-delta-ribose-1-phosphatehmdb
2-Deoxyribofuranose 1-ateHMDB
2-deoxyribofuranose 1-phosphatehmdb
D-2-Deoxy-ribofuranose 1-ateHMDB
d-2-deoxy-ribofuranose 1-phosphatehmdb
delta-2-Deoxy-ribofuranose 1-ateHMDB
delta-2-deoxy-ribofuranose 1-phosphatehmdb
Deoxyribose 1-ateHMDB
Deoxyribose 1-phosphatehmdb
Deoxyribose 1-phosphic acidhmdb
Deoxyribose-1-ateHMDB
Predicted Properties
PropertyValueSource
Water Solubility37.6 g/LALOGPS
logP-2.1ALOGPS
logP-1.5ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)1.37ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.32 m³·mol⁻¹ChemAxon
Polarizability17.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H11O7P
IUPAC name{[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1
InChI KeyKBDKAJNTYKVSEK-PYHARJCCSA-N
Isomeric SMILESOC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O
Average Molecular Weight214.1104
Monoisotopic Molecular Weight214.024239218
Classification
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
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
Predicted GC-MSDeoxyribose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-0b83a26b67c41b7ca8c9Spectrum
Predicted GC-MSDeoxyribose 1-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9120000000-ed5a733798dcf4d7c439Spectrum
Predicted GC-MSDeoxyribose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9430000000-ef11f7c98a651dbe59d72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-5e3754bb21aff6c3ce062015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9300000000-615ca1fa907e42aa9c9d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fs-9260000000-5a7b6b1faaba56e1c97d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-5f0b0b093f8d726f70762015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-b1cd1b026728c07d36bb2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3690000000-41b666017994305912b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-99440f284bdeb59e2f042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9000000000-f613851350f97d5430bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-9080000000-e66a31856a5562cb0b9d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-25View Spectrum
NMRNot Available
ChemSpider ID388420
ChEMBL IDNot Available
KEGG Compound IDC00672
Pubchem Compound ID439287
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01351
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35664
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
Enzymes
NameGene NameUniProt ID
Purine nucleoside phosphorylasePNPP00491
Thymidine phosphorylaseTYMPP19971
RibokinaseRBKSQ9H477
Pathways
NameSMPDB LinkKEGG Link
Pentose Phosphate PathwaySMP00031 map00030
Pyrimidine MetabolismSMP00046 map00240
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference