ContaminantDB: 5beta-1,3,7(11)-Eudesmatrien-8-one

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:26:40 UTC

Update Date

2016-11-09 01:18:57 UTC

Accession Number

CHEM029823

Identification

Common Name

5beta-1,3,7(11)-Eudesmatrien-8-one

Class

Small Molecule

Description

5beta-1,3,7(11)-Eudesmatrien-8-one is found in fruits. 5beta-1,3,7(11)-Eudesmatrien-8-one is a constituent of Eugenia uniflora (Surinam cherry)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
5b-1,3,7(11)-Eudesmatrien-8-one	Generator
5Β-1,3,7(11)-eudesmatrien-8-one	Generator

Chemical Formula

C₁₅H₂₀O

Average Molecular Mass

216.319 g/mol

Monoisotopic Mass

216.151 g/mol

CAS Registry Number

120216-95-7

IUPAC Name

5,8a-dimethyl-3-(propan-2-ylidene)-1,2,3,4,4a,8a-hexahydronaphthalen-2-one

Traditional Name

5,8a-dimethyl-3-(propan-2-ylidene)-4,4a-dihydro-1H-naphthalen-2-one

SMILES

CC(C)=C1CC2C(C)=CC=CC2(C)CC1=O

InChI Identifier

InChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-7,13H,8-9H2,1-4H3

InChI Key

DVGWOFUZNUYQPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.12 g/L	ALOGPS
logP	4.48	ALOGPS
logP	3.39	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.07 m³·mol⁻¹	ChemAxon
Polarizability	25.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0pb9-1910000000-5b548a4dae6f56bbfca0	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	splash10-014i-0390000000-bc67d2d9e857be35681a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-3930000000-72312ecab27df9804f41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9500000000-6f459cda37f8e1c72cb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-82205168f0a4d0593431	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0290000000-bbe14214043bc2d48910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000e-3910000000-3566bf6083ecc7ab7204	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-93c59166c81b3b7c46b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-f23e66e958518da2b9ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l5-3900000000-262fa2a38bf3c8fa83e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0490000000-d0cd3d104d0abdd22a1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3940000000-a476d08110e56e897902	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-6910000000-995c6d8106c2e7ec4280	Spectrum