ContaminantDB: Tribenoside

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:47:34 UTC

Update Date

2026-05-14 19:31:12 UTC

Accession Number

CHEM016919

Identification

Common Name

Tribenoside

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Ciba 21401 ba	MeSH
Tribenoside, (beta)-isomer	MeSH
Glyvenol	MeSH
Tribenol	MeSH
Tribenoside	MeSH
Tribenoside, (alpha)-isomer	MeSH
Ciba 21401-ba	MeSH
Ethyl 3,5,6-tri-O-benzyl-D-glucofuranoside	MeSH

Chemical Formula

C₂₉H₃₄O₆

Average Molecular Mass

478.585 g/mol

Monoisotopic Mass

478.236 g/mol

CAS Registry Number

10310-32-4

IUPAC Name

(3R,4R,5R)-4-(benzyloxy)-5-[(1R)-1,2-bis(benzyloxy)ethyl]-2-ethoxyoxolan-3-ol

Traditional Name

(2R,3R,4R,5R)-4-(benzyloxy)-5-[1,2-bis(benzyloxy)ethyl]-2-ethoxyoxolan-3-ol

SMILES

[H]C(COCC1=CC=CC=C1)(OCC1=CC=CC=C1)[C@@]1([H])O[C@@]([H])(OCC)[C@]([H])(O)[C@@]1([H])OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29-/m1/s1

InChI Key

ULLNJSBQMBKOJH-SCNPRXQJSA-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
Benzylether
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	4.13	ALOGPS
logP	5.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	133.51 m³·mol⁻¹	ChemAxon
Polarizability	53.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-6023900000-69a373c33a930556050c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-9002100000-0379669b9c7bab1d4728	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9201000000-3ed3b37e4ba05ff87c60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-4497800000-7e8c764617e76f3807ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05ra-6449400000-6f5faf623c87425ae8a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-5953000000-93cc265cc3401ddd1e7e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5284629

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tribenoside (CHEM016919)

Structure for CHEM016919: Tribenoside