ChemFOnt: Showing chemical card for beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid (CFc000013794)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:17 UTC

Chemfont ID

CFc000013794

Molecule Identification

Common Name

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

Definition

beta-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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonate	Generator
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid	Generator
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonate	Generator
b-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonic acid	Generator
beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonate	Generator
beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonate	Generator
beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonic acid	Generator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonate	Generator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid	Generator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonate	Generator
Β-D-3-[5-deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulphonic acid	Generator
[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulfinate	HMDB
[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulphinate	HMDB
[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulphinic acid	HMDB

Chemical Formula

C₁₀H₂₁AsO₉S

Average Molecular Weight

392.255

Monoisotopic Molecular Weight

392.012224377

IUPAC Name

[3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulfinic acid

Traditional Name

3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxysulfinic acid

CAS Registry Number

77939-92-5

SMILES

C[As](C)(=O)CC1OC(OCC(O)COS(O)=O)C(O)C1O

InChI Identifier

InChI=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 Key

GTSZMQQESJQGCI-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032686)
Cytoplasm (HMDB: HMDB0032686)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032686)

Source

Endogenous

Endogenous (HMDB: HMDB0032686)

Plant

Plant (HMDB: HMDB0032686)

Exogenous

Food

Food (HMDB: HMDB0032686)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0032686)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	42.5 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-5	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	66.12 m³·mol⁻¹	ChemAxon
Polarizability	32.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032686

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010643

KNApSAcK ID

Not Available

Chemspider ID

35013468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751282

PDB ID

Not Available

ChEBI ID

168874

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid (CFc000013794)

MOL for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

3D MOL for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

3D SDF for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

3D-SDF for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

PDB for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

3D PDB for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

SMILES for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

INCHI for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

Structure for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)

3D Structure for CFc000013794 (beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid)