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Showing Compound D-Arabinose 5-phosphate (FDB028414)

Record Information
Version1.0
Creation date2011-09-21 01:39:25 UTC
Update date2020-09-17 15:39:30 UTC
Primary IDFDB028414
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Arabinose 5-phosphate
DescriptionD-Arabinose 5-phosphate, also known as arabinose-5-p or 5-O-phosphono-D-arabinose, 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. D-Arabinose 5-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-Arabinose 5-phosphate exists in all living organisms, ranging from bacteria to humans. Outside of the human body, D-Arabinose 5-phosphate has been detected, but not quantified in, several different foods, such as arrowhead, japanese persimmons, common hazelnuts, broad beans, and cloudberries. This could make D-arabinose 5-phosphate a potential biomarker for the consumption of these foods. The 5-phospho derivative of D-arabinose.
CAS Number13137-52-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5-O-Phosphono-D-arabinoseChEBI
D-a-5-pChEBI
D-Arabinose 5-phosphoric acidGenerator
Arabinose-5-PHMDB
Arabinose-5PHMDB
Arabinose 5-phosphate, di-li saltMeSH, HMDB
Arabinose 5-phosphateMeSH, HMDB
Arabinose 5-phosphate, (beta-D)-isomerMeSH, HMDB
5-O-ONO-D-ArabinoseChEBI
arabinose-5-Phmdb
arabinose-5Phmdb
D-a-5-PChEBI
D-Arabinose 5-ateChEBI
D-Arabinose 5-ic acidGenerator
D-Arabinose 5-phosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility19.3 g/LALOGPS
logP-1.6ALOGPS
logP-3.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.26 m³·mol⁻¹ChemAxon
Polarizability18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H11O8P
IUPAC name{[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
InChI KeyPPQRONHOSHZGFQ-WDCZJNDASA-N
Isomeric SMILESO[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C=O
Average Molecular Weight230.1098
Monoisotopic Molecular Weight230.01915384
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
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Beta-hydroxy aldehyde
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Aldehyde
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

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
GC-MSD-Arabinose 5-phosphate, non-derivatized, GC-MS Spectrumsplash10-014j-0954000000-13c360ef6d50c290ff75Spectrum
GC-MSD-Arabinose 5-phosphate, non-derivatized, GC-MS Spectrumsplash10-014j-1954000000-66deca60c06849233c1eSpectrum
GC-MSD-Arabinose 5-phosphate, non-derivatized, GC-MS Spectrumsplash10-014j-0954000000-13c360ef6d50c290ff75Spectrum
GC-MSD-Arabinose 5-phosphate, non-derivatized, GC-MS Spectrumsplash10-014j-1954000000-66deca60c06849233c1eSpectrum
Predicted GC-MSD-Arabinose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-b771da2f9bcb85359615Spectrum
Predicted GC-MSD-Arabinose 5-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01c0-2934100000-c0832bdf2f33a1c2e0aeSpectrum
Predicted GC-MSD-Arabinose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Arabinose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-1090000000-31e1af2994eda21a1bc4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-9100000000-2045507193c154fa6155Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-002b-9000000000-ea919a44fa730a6b30acSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-585f803ae9cdd8a87b5bSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-39ddb0bbc9b7b081c7fdSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-002b-9000000000-f3fe9e7cc40f16c3578eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-3690000000-06b766b00394897d8276Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btd-9710000000-6f93a4202efb7ba3d3fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-a324e9f10ad080e0ea34Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-9520000000-e3a1ec95af6dcad460c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-82ac7295f5c79a94ec38Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-352da97e65dd9cc16df9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-9040000000-0b86189542286f55e20fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9000000000-98c2dab693f3635a82c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9540000000-adbdd8414bace2c44f56Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-b929bd8d4139b2fa147aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-cbffc4c85bf45fc4aeefSpectrum
NMRNot Available
ChemSpider ID163687
ChEMBL IDCHEMBL1162524
KEGG Compound IDC01112
Pubchem Compound ID188324
Pubchem Substance IDNot Available
ChEBI ID16241
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11734
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference