Showing Compound Card for beta-L-Arabinose 1-phosphate (CDB005005)

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Record Information
Version1.0
Created at2020-04-17 18:59:32 UTC
Updated at2020-11-18 16:39:12 UTC
CannabisDB IDCDB005005
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namebeta-L-Arabinose 1-phosphate
Descriptionbeta-L-Arabinose 1-phosphate, also known as 1-O-phosphono-b-L-arabinopyranose or b-L-arabinose 1-phosphoric acid, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. beta-L-Arabinose 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). beta-L-Arabinose 1-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-O-Phosphono-beta-L-arabinopyranoseChEBI
1-O-Phosphono-b-L-arabinopyranoseGenerator
1-O-Phosphono-β-L-arabinopyranoseGenerator
b-L-Arabinose 1-phosphateGenerator
b-L-Arabinose 1-phosphoric acidGenerator
beta-L-Arabinose 1-phosphoric acidGenerator
Β-L-arabinose 1-phosphateGenerator
Β-L-arabinose 1-phosphoric acidGenerator
beta-L-Arabinopyranose 1-(dihydrogen phosphate)HMDB
beta-L-Arabinose 1-PHMDB
beta-L-Arabinopyranose-1-phosphateHMDB
β-L-Arabinopyranose-1-phosphateHMDB
Chemical FormulaC5H11O8P
Average Molecular Weight230.11
Monoisotopic Molecular Weight230.0192
IUPAC Name{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phosphonic acid
Traditional Nameβ-L-arabinose 1-phosphate
CAS Registry Number50574-25-9
SMILES
O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1
InChI KeyILXHFXFPPZGENN-QMKXCQHVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

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-1.9ALOGPS
logP-2.4ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.83 m³·mol⁻¹ChemAxon
Polarizability17.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSbeta-L-Arabinose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9210000000-e717ca6fd198dd0ab3bcSpectrum
Predicted GC-MSbeta-L-Arabinose 1-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fsj-5921300000-66f99e59844ada30db62Spectrum
Predicted GC-MSbeta-L-Arabinose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9140000000-fa94ea68ba1d4ea392042017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9230000000-d4cbeeabfaf8cb4ae6ed2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-60977c30cc1377cc70512017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9080000000-2b718fd983b63e02a4e92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9010000000-ec52c1d13e7a84d1e1a72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-77959e6a05fa0660356f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2090000000-16317cc721671d3e09a42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-6d7fafa783a54de5917f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a4caf9b3a163a38379822021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-0a0eeeeedfebf184db492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9100000000-5783347a3479a7b807722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9100000000-6eb4f915358efc1b64472021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0012195
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028844
KNApSAcK IDNot Available
Chemspider ID389151
KEGG Compound IDC03906
BioCyc IDCPD-1825
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440160
PDB IDNot Available
ChEBI ID15807
References
General ReferencesNot Available