ContaminantDB: (14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-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 00:38:31 UTC

Update Date

2016-11-09 01:18:44 UTC

Accession Number

CHEM028710

Identification

Common Name

(14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-oic acid

Class

Small Molecule

Description

(14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-oic acid is found in fruits. (14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-oic acid is a constituent of Juniperus communis (juniper)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-Oate	Generator
5-(4,5-Dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Mass

336.466 g/mol

Monoisotopic Mass

336.230 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-(4,5-dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

5-(4,5-dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

SMILES

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

InChI Identifier

InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,5-12H2,3-4H3,(H,23,24)

InChI Key

SHHPWUDUFQJUTF-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

Labdane diterpenoid
Diterpenoid
Fatty alcohol
Fatty acyl
1,2-diol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
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	3.22	ALOGPS
logP	3.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.06 m³·mol⁻¹	ChemAxon
Polarizability	38.4 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	splash10-00xr-3395000000-18a9248d7bfe60686362	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-000i-5073790000-02ff0674e9a463fd07ac	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	splash10-00kr-0149000000-5b21b8eec1bbf61c1c2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v09-1394000000-fad45e23fe5847f3b33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004r-4592000000-d6f191ac28ded53aaa93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0049000000-589d9b020b117f9367c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052u-1095000000-bdd6158ec6059dce239c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-8091000000-3a03e3db0daa4518cd2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-007c-0292000000-b4dbd2ab685ddc6bc1c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009i-4981000000-17b2942fdd803fbe0a6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9320000000-287a83785ba0e5dd1513	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0069000000-d673e23ff32fe2431bc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-2094000000-0f991c10c6745a8a895f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8191000000-59f24a047713c0a51f49	Spectrum