Showing Compound 2-(4-Methyl-3-pentenyl)anthraquinone (FDB020755)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:14 UTC

Update date

2019-11-26 03:19:23 UTC

Primary ID

FDB020755

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(4-Methyl-3-pentenyl)anthraquinone

Description

2-(4-Methyl-3-pentenyl)anthraquinone belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 2-(4-Methyl-3-pentenyl)anthraquinone has been detected, but not quantified in, fats and oils. This could make 2-(4-methyl-3-pentenyl)anthraquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(4-Methyl-3-pentenyl)anthraquinone.

CAS Number

71308-16-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	4.37	ALOGPS
logP	5.09	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.99 m³·mol⁻¹	ChemAxon
Polarizability	33.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H18O2

IUPAC name

2-(4-methylpent-3-en-1-yl)-9,10-dihydroanthracene-9,10-dione

InChI Identifier

InChI=1S/C20H18O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-12H,5,7H2,1-2H3

InChI Key

NQVBCGTZRWHVSY-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CCCC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O

Average Molecular Weight

290.3557

Monoisotopic Molecular Weight

290.13067982

Classification

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

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 82.73%; H 6.25%; O 11.02%	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-(4-Methyl-3-pentenyl)anthraquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-5790000000-050b8062e14928c0bd5f	Spectrum
Predicted GC-MS	2-(4-Methyl-3-pentenyl)anthraquinone, 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	splash10-0006-0090000000-8aa0835515399d6ee68c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059l-3790000000-5171e37ae29140da05fc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gc0-9340000000-148bc231c82f6a04e993	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-53027ffbfbe54a7a2856	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-fe5dfc4611bc38611140	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2590000000-14855811fb1b874dba19	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-f3131bf4fe2579d5d83b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-0090000000-19368a56b634052eb5c7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-2390000000-fd9bf6c52cc8b6f638f2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-0ba1fd814ac4ac27a5ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-3fd585679811561279ac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0190000000-716d5127e401c46d829b	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

280780

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

317256

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40916

CRC / DFC (Dictionary of Food Compounds) ID

MXT37-L:MXT38-M

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-(4-Methyl-3-pentenyl)anthraquinone (FDB020755)

Structure for FDB020755 (2-(4-Methyl-3-pentenyl)anthraquinone)