ContaminantDB: Euglobal V

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:12:37 UTC

Update Date

2016-11-09 01:17:45 UTC

Accession Number

CHEM023652

Identification

Common Name

Euglobal V

Class

Small Molecule

Description

Euglobal V is a constituent of Eucalyptus globulus (Tasmanian blue gum)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₅

Average Molecular Mass

454.598 g/mol

Monoisotopic Mass

454.272 g/mol

CAS Registry Number

77809-89-3

IUPAC Name

5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

Traditional Name

5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

SMILES

CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O

InChI Identifier

InChI=1S/C28H38O5/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)33-28-10-9-27(19,6)25(28)21-18(26(21,4)5)8-7-15(28)3/h12-15,18-19,21,25,31-32H,7-11H2,1-6H3

InChI Key

BIAFCXUFUQOOMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane sesquiterpenoid
Aryl-aldehyde
Alkyl aryl ether
Benzenoid
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0053 g/L	ALOGPS
logP	5.19	ALOGPS
logP	7.8	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.25 m³·mol⁻¹	ChemAxon
Polarizability	50.97 Å³	ChemAxon
Number of Rings	5	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	splash10-02mv-9202600000-28d0560074e045247e10	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-6200090000-281ca637ec3bc9f41066	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	splash10-0a4i-0000900000-7c2c60d3bb1fa89cc49f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3012900000-40f4ba530dd8bbb1a4a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9012300000-938212266013b6f4e022	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-5ee1883f0baa8a5d3445	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-066990eaee2941ae13fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03yl-5209600000-058482a8a148d860f0fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-f63f26b3930ed9100776	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0r00-1011900000-aef3094f1e8814d40efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9102600000-6af931b3bcab7c219fb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-0db53eae8610a0e47ec3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-38cee3e49ece3d078704	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-6037900000-9dc9f5e3db20e00927f5	Spectrum