Showing Compound 2-Hydroxy-6-(8-tridecenyl)benzoic acid (FDB017904)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:23 UTC

Update date

2019-11-26 03:15:24 UTC

Primary ID

FDB017904

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hydroxy-6-(8-tridecenyl)benzoic acid

Description

2-Hydroxy-6-(8-tridecenyl)benzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-Hydroxy-6-(8-tridecenyl)benzoic acid has been detected, but not quantified in, nuts. This could make 2-hydroxy-6-(8-tridecenyl)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-6-(8-tridecenyl)benzoic acid.

CAS Number

88640-88-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00067 g/L	ALOGPS
logP	6.87	ALOGPS
logP	7.46	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	96.66 m³·mol⁻¹	ChemAxon
Polarizability	38.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H30O3

IUPAC name

2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-

InChI Key

NIHXXEQAKMXJMU-SREVYHEPSA-N

Isomeric SMILES

CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

Classification

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

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 75.43%; H 9.49%; O 15.07%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Hydroxy-6-(8-tridecenyl)benzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bt9-4940000000-d137623b6bbf5033b380	Spectrum
Predicted GC-MS	2-Hydroxy-6-(8-tridecenyl)benzoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-7707900000-b7e85f0c769e2424ad96	Spectrum
Predicted GC-MS	2-Hydroxy-6-(8-tridecenyl)benzoic 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	splash10-014i-0139000000-8d2ce45d5e24615ee947	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gl0-6954000000-5947c6da3c651c3e1ced	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-5920000000-153ef1c515d646a7bcd1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0079000000-eb1876062dd94e939c24	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0091000000-7d2049b4494b30376ab9	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-1390000000-47477236061057e86f52	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-48eeb5e420013107e7ce	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0193000000-abe76d2cef083e36e4f4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-029l-2940000000-f77cd71fecd61e854add	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0109000000-23a921452f38fd0c6ef4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-6967000000-6757dd1a325b33cf6e35	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9500000000-c44aabf6e172c1372089	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777262

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38521

CRC / DFC (Dictionary of Food Compounds) ID

LBQ68-X:LBQ69-Y

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

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 2-Hydroxy-6-(8-tridecenyl)benzoic acid (FDB017904)

Structure for FDB017904 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)