ContaminantDB: 6-Epi-7-isocucurbic acid glucoside

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:03:07 UTC

Update Date

2016-11-09 01:17:42 UTC

Accession Number

CHEM023424

Identification

Common Name

6-Epi-7-isocucurbic acid glucoside

Class

Small Molecule

Description

6-Epi-7-isocucurbic acid glucoside is found in fats and oils. 6-Epi-7-isocucurbic acid glucoside 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
6-Epi-7-isocucurbate glucoside	Generator
2-{2-[(2E)-pent-2-en-1-yl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopentyl}acetate	Generator

Chemical Formula

C₁₈H₃₀O₈

Average Molecular Mass

374.426 g/mol

Monoisotopic Mass

374.194 g/mol

CAS Registry Number

176486-13-8

IUPAC Name

2-{2-[(2E)-pent-2-en-1-yl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopentyl}acetic acid

Traditional Name

{2-[(2E)-pent-2-en-1-yl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopentyl}acetic acid

SMILES

CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3+

InChI Key

GJZJZRWFRZFTEE-ONEGZZNKSA-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
Jasmonic acid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Organooxygen compound
Organic oxygen compound
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	6.25 g/L	ALOGPS
logP	0.12	ALOGPS
logP	0.26	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.28	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	91.9 m³·mol⁻¹	ChemAxon
Polarizability	38.65 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	splash10-0bt9-9526000000-b5158ff0e2f2ad3f080d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0002-4262159000-d73e7e1c5623cc0dc33d	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	splash10-06vj-1938000000-f6421abe1fec6fe87bb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02ta-1921000000-2b276a32233f4c2d49cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-6910000000-b76efd5af1d21d82f3a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-1549000000-778399f1477fff21fe62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2963000000-b805441bc0dc25edf61f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0903-7940000000-c7e68c7a39e8024d64a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-496faa59d2fa50d2cf8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-4129000000-fd915bc5b1c961bca3de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9511000000-f9613e68e8e4b36691b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002k-0901000000-36b8c0695ccebbf1f93f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kej-0901000000-31d46c6be3f2a17f166f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbc-9121000000-ffd8873141692e176e96	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