Showing Compound Dehydropinifolic acid (FDB015777)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:03 UTC

Update date

2018-05-29 01:21:56 UTC

Primary ID

FDB015777

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dehydropinifolic acid

Description

Dehydropinifolic acid, also known as dehydropinifolate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Dehydropinifolic acid.

CAS Number

33123-07-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5-[(3Z)-4-Carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate	Generator
8(17),13-Labdadien-15,18-dioic acid	HMDB
8(17),13-labdadien-15,18-dioic acid	biospider
8(17),13-Labdadiene-15,18-dioic acid	HMDB
Dehydropinifolate	Generator
Dehydropinifolic acid	db_source

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.88	ALOGPS
logP	4.67	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.64 m³·mol⁻¹	ChemAxon
Polarizability	37.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H30O4

IUPAC name

5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

InChI Identifier

InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-

InChI Key

QYCOHMYDSOZCQD-SEYXRHQNSA-N

Isomeric SMILES

C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

Classification

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
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.82%; H 9.04%; O 19.13%	DFC
Melting Point	Mp 190-192°	DFC
Optical Rotation	[a]D +39 (c, 1.6 in EtOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dehydropinifolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014r-2293000000-145dcb5b4c3c87e10356	Spectrum
Predicted GC-MS	Dehydropinifolic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-5288900000-2432a8fab956b5d7b1d7	Spectrum
Predicted GC-MS	Dehydropinifolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dehydropinifolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0096000000-5dcde576ef0a2a920ef3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00g0-0090000000-3241046035132aab114f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-5972000000-992fdc75e928ab72b191	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0098000000-1e9d9969dcfe50bdbea8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-0093000000-1535f2db705adcdc3f1d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xv-2091000000-c88d791ec6ef7fe1cd66	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0091000000-cbb5c6914849c88c5608	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1091000000-7fd4454cd742ea21a3ee	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000w-3091000000-872dcbe11546429dbbcd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0193000000-f218c5ce661dd8ca64e1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1960000000-46cb64c934a1fe2ad499	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9530000000-ab782c40c921566340b0	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11466995

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

233967

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36828

CRC / DFC (Dictionary of Food Compounds) ID

KHS97-U:KHS99-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00022522

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Dehydropinifolic acid (FDB015777)

Structure for FDB015777 (Dehydropinifolic acid)