Showing Compound 5-(8,11-Pentadecadienyl)-1,3-benzenediol (FDB017919)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:23 UTC

Update date

2019-11-26 03:15:26 UTC

Primary ID

FDB017919

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-(8,11-Pentadecadienyl)-1,3-benzenediol

Description

5-(8,11-Pentadecadienyl)-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-(8,11-Pentadecadienyl)-1,3-benzenediol has been detected, but not quantified in, nuts. This could make 5-(8,11-pentadecadienyl)-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(8,11-Pentadecadienyl)-1,3-benzenediol.

CAS Number

79473-25-9

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	0.00058 g/L	ALOGPS
logP	7.76	ALOGPS
logP	7.38	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.71 m³·mol⁻¹	ChemAxon
Polarizability	39.38 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

C21H32O2

IUPAC name

5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

InChI Identifier

InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-

InChI Key

UFMJCOLGRWKUKO-UTOQUPLUSA-N

Isomeric SMILES

CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1

Average Molecular Weight

316.4776

Monoisotopic Molecular Weight

316.240230268

Classification

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
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	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 79.70%; H 10.19%; O 10.11%	DFC
Melting Point	Mp 55-55.5 as di-Ac°	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	5-(8,11-Pentadecadienyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-2910000000-bb75565e0399197fb829	Spectrum
Predicted GC-MS	5-(8,11-Pentadecadienyl)-1,3-benzenediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006t-6922500000-cbdfb0eb57e45329d38a	Spectrum
Predicted GC-MS	5-(8,11-Pentadecadienyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-(8,11-Pentadecadienyl)-1,3-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-0930000000-0557e55aafad9ee1ab77	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0229-0911000000-28fdd5fcde0fad575d63	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0940000000-ff80995a14ed15077491	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1119000000-77a80cddb07c2b15a2b8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-7983000000-a0d0e74629ceac60029c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-7930000000-bd955eb630202b3b0441	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-5fcaa57675be8fb95907	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0019000000-a0387d4a1ad088b0b1ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-1590000000-2537b9310714ba69c1e7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-be6e06313d0abca8e664	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-039383c5ba0fe3696912	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-3920000000-18858515d62edaa41695	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1129000000-c01a877298d07c88f245	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067m-9522000000-24bdf746786fdb810e2b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0693-9200000000-d0f1f400f897ea439001	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9877175

ChEMBL ID

CHEMBL459604

KEGG Compound ID

Not Available

Pubchem Compound ID

11702450

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38534

CRC / DFC (Dictionary of Food Compounds) ID

CPV68-V:LBT14-T

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 5-(8,11-Pentadecadienyl)-1,3-benzenediol (FDB017919)

Structure for FDB017919 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)