beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid (CHEM027025)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:26:55 UTC
Update Date2016-11-09 01:18:22 UTC
Accession NumberCHEM027025
Identification
Common Namebeta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid
ClassSmall Molecule
Descriptionbeta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid is found in green vegetables. beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid is isolated from the edible brown seaweeds ishimozuku (Sphaerotrichia divaricata), makonbu (Laminaria japonica) and hijiki (Hizikia fusiforme
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonateGenerator
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acidGenerator
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonateGenerator
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonic acidGenerator
beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonateGenerator
beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonateGenerator
beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonic acidGenerator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonateGenerator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acidGenerator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonateGenerator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonic acidGenerator
[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulfinateHMDB
[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulphinateHMDB
[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulphinic acidHMDB
Chemical FormulaC10H21AsO9S
Average Molecular Mass392.255 g/mol
Monoisotopic Mass392.012 g/mol
CAS Registry Number77939-92-5
IUPAC Name[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulfinic acid
Traditional Name3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxysulfinic acid
SMILESC[As](C)(=O)CC1OC(OCC(O)COS(O)=O)C(O)C1O
InChI IdentifierInChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)18-4-6(12)5-19-21(16)17/h6-10,12-14H,3-5H2,1-2H3,(H,16,17)
InChI KeyGTSZMQQESJQGCI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Pentose monosaccharide
  • Monosaccharide
  • Pentaorganoarsane
  • Tetrahydrofuran
  • Trialkylarsane oxide
  • Secondary alcohol
  • Acetal
  • Alkylarsine oxide
  • Oxygen-containing organoarsenic compound
  • Sulfur-containing organoarsenic compound
  • Organoheterocyclic compound
  • Organic metalloid salt
  • Oxacycle
  • Alcohol
  • Organic salt
  • Organopnictogen compound
  • Organoarsenic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility42.5 g/LALOGPS
logP-0.55ALOGPS
logP-5ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.12 m³·mol⁻¹ChemAxon
Polarizability32.78 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-2911000000-19017c22bc5a19e07c6dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00dl-3910050000-fc348a5ce0f1440e70e9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-0914000000-5c21db7c695d4691d039Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0573-4729000000-a51f73ec5dcff368064eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2900000000-cc357c630c26a868a629Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-0902000000-0f9bfe99e070d1ad1b33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3941000000-3e4b9ea5eb1f6f076977Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-6940000000-3276091aee2959ef8ca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-d3009bf280349f47a5f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ul0-2922000000-e4aa0e98be79a4c04e22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-8900000000-7af4fd16ef4db3eda081Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0009000000-eac04359695275d8a6e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fki-3931000000-4d82a48e64bc338239c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-468f2396f017f79ac9b8Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032686
FooDB IDFDB010643
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013468
ChEBI ID168874
PubChem Compound ID131751282
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.