Showing Compound 1-Pentadecanecarboxylic acid (FDB019621)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:28 UTC

Update date

2019-11-26 03:17:42 UTC

Primary ID

FDB019621

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Pentadecanecarboxylic acid

Description

1-Pentadecanecarboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 1-Pentadecanecarboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Pentadecanecarboxylic acid has been detected, but not quantified in, fats and oils and herbs and spices. This could make 1-pentadecanecarboxylic acid a potential biomarker for the consumption of these foods.

CAS Number

159733-92-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	5.8 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.38 m³·mol⁻¹	ChemAxon
Polarizability	30.72 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

C15H18O7

IUPAC name

6-(4-formylphenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

InChI Identifier

InChI=1S/C15H18O7/c1-8-14(21-9(2)17)12(18)13(19)15(20-8)22-11-5-3-10(7-16)4-6-11/h3-8,12-15,18-19H,1-2H3

InChI Key

YHVJUTOZYWQYSQ-UHFFFAOYSA-N

Isomeric SMILES

CC1OC(OC2=CC=C(C=O)C=C2)C(O)C(O)C1OC(C)=O

Average Molecular Weight

310.2992

Monoisotopic Molecular Weight

310.10525293

Classification

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Aryl-aldehyde
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
1,2-diol
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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 58.06%; H 5.85%; O 36.09%	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	1-Pentadecanecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f96-9850000000-5906545dca0960b1a272	Spectrum
Predicted GC-MS	1-Pentadecanecarboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00du-9846600000-5c52711c1348f9954564	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0953000000-3379f59945ce254413fa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0910000000-d8bf127044ef974d24b6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-8900000000-13b8f26036644458ff0e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-3945000000-66303fcb5c8a12d88831	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3920000000-5d3d4540806bd1c23066	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9800000000-4ff6f42f45969e5b66de	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

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

HMDB39958

CRC / DFC (Dictionary of Food Compounds) ID

FBR96-V:MCM76-W

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 1-Pentadecanecarboxylic acid (FDB019621)

Structure for FDB019621 (1-Pentadecanecarboxylic acid)