ContaminantDB: 1,3,11(13)-Eudesmatrien-12-oic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:19:38 UTC

Update Date

2016-11-09 01:19:27 UTC

Accession Number

CHEM032349

Identification

Common Name

1,3,11(13)-Eudesmatrien-12-oic acid

Class

Small Molecule

Description

1,3,11(13)-Eudesmatrien-12-oic acid is found in fats and oils. 1,3,11(13)-Eudesmatrien-12-oic acid is a constituent of Helianthus annuus (sunflower).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,11(13)-Eudesmatrien-12-Oate	Generator
2-(4a,8-Dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)prop-2-enoate	HMDB

Chemical Formula

C₁₅H₂₀O₂

Average Molecular Mass

232.318 g/mol

Monoisotopic Mass

232.146 g/mol

CAS Registry Number

96383-98-1

IUPAC Name

2-(4a,8-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)prop-2-enoic acid

Traditional Name

2-(4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)prop-2-enoic acid

SMILES

CC1=CC=CC2(C)CCC(CC12)C(=C)C(O)=O

InChI Identifier

InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h4-5,7,12-13H,2,6,8-9H2,1,3H3,(H,16,17)

InChI Key

WUAXEEZNSBQKSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
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	0.042 g/L	ALOGPS
logP	4.21	ALOGPS
logP	3.35	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.29 m³·mol⁻¹	ChemAxon
Polarizability	26.48 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	splash10-0159-0920000000-379bda7fd9757e940372	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-2950000000-743b731627a8b002d52d	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	splash10-001i-0590000000-25a39c8283b9bc7225b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2930000000-cfb84ee78ff099a9a792	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-5900000000-ca40b4aa1826146074cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0390000000-8f35ed2225d2ee971816	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-1950000000-732a82b82ab23953e5d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02mj-4910000000-87d66c66735bd9cf94ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-0390000000-0c29422b2d1d4627d697	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0910000000-a5f9f35e43372a2d63f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-4900000000-29f33d2732269e4cc4ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0960000000-b1d48072293b8e616c20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-4a37779d0c62734995dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-1920000000-0011bd5369e019f0c16d	Spectrum