ContaminantDB: ent-8(17),13(16),14-Labdatrien-18-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 03:43:08 UTC

Update Date

2016-11-09 01:20:47 UTC

Accession Number

CHEM032814

Identification

Common Name

ent-8(17),13(16),14-Labdatrien-18-oic acid

Class

Small Molecule

Description

ent-8(17),13(16),14-Labdatrien-18-oic acid is found in fruits. ent-8(17),13(16),14-Labdatrien-18-oic acid is isolated from seed pods of Hymenaea courbaril (copinol).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
ent-8(17),13(16),14-Labdatrien-18-Oate	Generator
1,4a-Dimethyl-6-methylidene-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalene-1-carboxylate	HMDB

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Mass

302.451 g/mol

Monoisotopic Mass

302.225 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalene-1-carboxylic acid

Traditional Name

1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-en-1-yl)-hexahydro-2H-naphthalene-1-carboxylic acid

SMILES

CC12CCCC(C)(C1CCC(=C)C2CCC(=C)C=C)C(O)=O

InChI Identifier

InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,16-17H,1-3,7-13H2,4-5H3,(H,21,22)

InChI Key

JEGUVXRNDRXUDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
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	0.0016 g/L	ALOGPS
logP	4.82	ALOGPS
logP	5.39	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.88	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	5	ChemAxon
Refractivity	90.97 m³·mol⁻¹	ChemAxon
Polarizability	35.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-00kr-3390000000-085443296a78c58a9cb3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4r-9367000000-e062897a885678a845ff	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	splash10-0udr-1094000000-1eabe28d189061d80917	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-5390000000-31ecc6bbf457590ce831	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy0-9740000000-29410b50f766bea674d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0059000000-0ecbe6b6cb8bb2ad9c88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-0094000000-56390a93cc93efd18b21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-2190000000-bd3089be92184d72f7d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0920000000-6e35ae9a35095556d93a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-1920000000-8b9db45422529d58d1f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uki-7910000000-fbc6c2ac6d12013f63c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-16d58525184e918518fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-1094000000-ee309e6a4271d8e4e7c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-2290000000-8cf8dd6b8fba123f4ce7	Spectrum