ContaminantDB: 1-Hexanol arabinosylglucoside

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:06:54 UTC

Update Date

2016-11-09 01:18:18 UTC

Accession Number

CHEM026606

Identification

Common Name

1-Hexanol arabinosylglucoside

Class

Small Molecule

Description

1-Hexanol arabinosylglucoside is found in pomes. 1-Hexanol arabinosylglucoside is a constituent of apples (Malus sylvestris)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Phenylcyclobutyl)benzene	HMDB
1,1'-(1,2-Cyclobutanediyl)bis-cis-benzene	HMDB
1,1'-(1,2-Cyclobutanediyl)bis-trans-benzene	HMDB
1,2-Diphenyl-cyclobutane	HMDB
trans-1,2-Diphenylcyclobutane	HMDB

Chemical Formula

C₁₇H₃₂O₁₀

Average Molecular Mass

396.430 g/mol

Monoisotopic Mass

396.200 g/mol

CAS Registry Number

124044-06-0

IUPAC Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(hexyloxy)oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(hexyloxy)oxane-3,4,5-triol

SMILES

CCCCCCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H32O10/c1-2-3-4-5-6-24-16-15(23)13(21)12(20)10(27-16)8-25-17-14(22)11(19)9(7-18)26-17/h9-23H,2-8H2,1H3

InChI Key

LOVPBJMHVBJKQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	28.9 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-1.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.2 m³·mol⁻¹	ChemAxon
Polarizability	41.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-005j-6359000000-2dc6a1387fcc9ac8fade	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-00xr-5204149000-8fba2a00edda77fed859	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-3339000000-9165a42e93a7a7c7a3ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-9841000000-db23f640b92d3d3236d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000m-9510000000-6c2c16cacb9052d842c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3669000000-23db4a933227c2a45f45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-2922000000-04469b8a2fdbc7fb575b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgm-8920000000-8efeee724303963039fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-4039000000-304d1e86240e9bd51d73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9311000000-4dfd67fd784a4e9b3fb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-cae0c523901bea523ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0229000000-8008b9b3f94c26e5abf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-7943000000-f53bd7b67e04d21bd554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9510000000-0ce8772dff744f64aa8a	Spectrum