Showing Compound 3-Pentadecylphenol (FDB012063)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:58 UTC

Update date

2019-11-26 03:06:06 UTC

Primary ID

FDB012063

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Pentadecylphenol

Description

3-Pentadecylphenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 3-Pentadecylphenol has been detected, but not quantified in, nuts. This could make 3-pentadecylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Pentadecylphenol.

CAS Number

501-24-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Hydroxy-3-pentadecylbenzene	HMDB
2-Deoxy-urushiol I	HMDB
3-N-Pentadecylphenol	HMDB
3-n-Pentadecylphenol	biospider
3-Pentadecyl phenol	ChEMBL, HMDB
3-Pentadecyl-phenol	ChEMBL, HMDB
5-Pentadecylphenol	ChEMBL, HMDB
Anacardol, tetrahydro-	biospider
Anacardol?	HMDB
Cardanol C15:0	HMDB

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.6e-05 g/L	ALOGPS
logP	8.94	ALOGPS
logP	8.41	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	97.49 m³·mol⁻¹	ChemAxon
Polarizability	41.26 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

C21H36O

IUPAC name

3-pentadecylphenol

InChI Identifier

InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3

InChI Key

PTFIPECGHSYQNR-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC1=CC(O)=CC=C1

Average Molecular Weight

304.5099

Monoisotopic Molecular Weight

304.276615774

Classification

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
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	Bp1.5 197°	DFC
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 82.83%; H 11.92%; O 5.25%	DFC
Melting Point	Mp 54.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Pentadecylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0aba-6930000000-6ec30dd35ffe1caccdea	Spectrum
Predicted GC-MS	3-Pentadecylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-9746000000-1f245ad0ce5ea087ce93	Spectrum
Predicted GC-MS	3-Pentadecylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-0udi-0509000000-97901704cab6b92153dd	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0119000000-b4af0b70182ac2ec755f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4943000000-d12ff4ba1d1a3c6b7d86	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9630000000-8420a263ac217e9acae4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-98b0df779e77d9c8ae2d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0019000000-4a2a9ec9c00bddef2558	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0m53-4591000000-3c7bfeb1e812e4665327	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-bbf2656d78756c114175	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-196dcdab3080f5a403c6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2941000000-fead723afc4fe867a5e0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1119000000-7de8668793bc8eedfb3d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9435000000-237e5599f5087ea6e0a2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-1be36552477dec995b2a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

61454

ChEMBL ID

CHEMBL34689

KEGG Compound ID

Not Available

Pubchem Compound ID

68146

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33872

CRC / DFC (Dictionary of Food Compounds) ID

HCX19-H:HCX19-H

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 3-Pentadecylphenol (FDB012063)

Structure for FDB012063 (3-Pentadecylphenol)