Showing Compound 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone (FDB013187)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:34 UTC

Update date

2019-11-26 03:08:06 UTC

Primary ID

FDB013187

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone

Description

5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone has been detected, but not quantified in, nuts. This could make 5-hydroxy-2,3-dimethyl-1,4-naphthoquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone.

CAS Number

80596-51-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.63	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.88 m³·mol⁻¹	ChemAxon
Polarizability	20.54 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

C12H10O3

IUPAC name

5-hydroxy-2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione

InChI Identifier

InChI=1S/C12H10O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3

InChI Key

WBPHCLSNRLPSPK-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(C)C(=O)C2=C(C=CC=C2O)C1=O

Average Molecular Weight

202.206

Monoisotopic Molecular Weight

202.062994186

Classification

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
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

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 71.28%; H 4.98%; O 23.74%	DFC
Melting Point	Mp 120-121°	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-Hydroxy-2,3-dimethyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-0900000000-3cc8e487af56523385c1	Spectrum
Predicted GC-MS	5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kmj-3390000000-3aea8eaf0ee9c2431fa3	Spectrum
Predicted GC-MS	5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone, 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	splash10-0udi-0490000000-a39cc44509fd80c84aaf	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fek-3910000000-323621d3fb86d2886e8f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9500000000-22c19019f7c3ada9007a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-1eade8ed56c197adc1fb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1690000000-732d62c3cd9c58d92dc4	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-4900000000-d2653a2a5aec14c1ea9e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-640af3b1d8cc9eeb5d6f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0390000000-b3812549f172bb925ef3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-0900000000-a50be4caaa589b1b51d9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-cf2deb9bcad1cbe5c298	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0390000000-f791f0d5107cef118073	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkj-7900000000-dc5486209112780a3453	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8997270

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10821969

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34663

CRC / DFC (Dictionary of Food Compounds) ID

HPG96-I:HPG96-I

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-Hydroxy-2,3-dimethyl-1,4-naphthoquinone (FDB013187)

Structure for FDB013187 (5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone)