Showing Compound Card for D-Arabinose 5-phosphate (CDB004994)

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Record Information
Version1.0
Created at2020-04-17 18:58:22 UTC
Updated at2020-11-18 16:39:10 UTC
CannabisDB IDCDB004994
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common 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. D-Arabinose 5-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC5H11O8P
Average Molecular Weight230.11
Monoisotopic Molecular Weight230.0192
IUPAC Name{[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentyl]oxy}phosphonic acid
Traditional Namearabinose 5-phosphate
CAS Registry Number13137-52-5
SMILES
O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C=O
InChI Identifier
InChI=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
Chemical Taxonomy
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:

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-1.6ALOGPS
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
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-1090000000-31e1af2994eda21a1bc42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-9100000000-2045507193c154fa61552017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-002b-9000000000-ea919a44fa730a6b30ac2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-585f803ae9cdd8a87b5b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-39ddb0bbc9b7b081c7fd2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-002b-9000000000-f3fe9e7cc40f16c3578e2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-9520000000-e3a1ec95af6dcad460c72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-82ac7295f5c79a94ec382015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-352da97e65dd9cc16df92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-9040000000-0b86189542286f55e20f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9000000000-98c2dab693f3635a82c42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-3690000000-06b766b00394897d82762015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btd-9710000000-6f93a4202efb7ba3d3fd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-a324e9f10ad080e0ea342015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9540000000-adbdd8414bace2c44f562021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-b929bd8d4139b2fa147a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-cbffc4c85bf45fc4aeef2021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0011734
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028414
KNApSAcK IDNot Available
Chemspider ID163687
KEGG Compound IDC01112
BioCyc IDARABINOSE-5P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound188324
PDB IDNot Available
ChEBI ID16241
References
General ReferencesNot Available