ContaminantDB: xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:07:04 UTC

Update Date

2016-11-09 01:18:18 UTC

Accession Number

CHEM026611

Identification

Common Name

xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside

Class

Small Molecule

Description

xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside is found in fats and oils. xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside is a constituent of Perilla frutescens (perilla)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
XI-3-hydroxy-5-phenylpentanoate O-b-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoate O-beta-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoate O-β-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoic acid O-b-D-glucopyranoside	Generator
XI-3-hydroxy-5-phenylpentanoic acid O-β-D-glucopyranoside	Generator
5-Phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate	HMDB

Chemical Formula

C₁₇H₂₄O₈

Average Molecular Mass

356.368 g/mol

Monoisotopic Mass

356.147 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid

Traditional Name

5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid

SMILES

OCC1OC(OC(CCC2=CC=CC=C2)CC(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)

InChI Key

HRYIDVZLDQBLFF-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Sugar acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.91 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-0.057	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.1 m³·mol⁻¹	ChemAxon
Polarizability	35.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-000j-9855000000-df1f4f56e740fa504e57	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0059-4442059000-7d60976b963f54b65932	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0571-0905000000-ef4e77e22851c8b601c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0900000000-3a6babed97a7212b5d7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002e-3900000000-27fcc640105295a172a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-1918000000-dbe97eaef8f930897e2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054p-2912000000-2a1380235177b97e287f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-5900000000-7d294747d9305add2d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-1908000000-37141bff79a2f18ecc94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-1932000000-47849638ea69e5cba13e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mn-5900000000-6e6aaa1925bfbb633cea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2906000000-0558e5e2660f7e0eb644	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9522000000-3a81a73ae08fb5b8e0ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0554-6900000000-5b35b61e40a0d2a6cfd5	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum