Showing Compound 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone (FDB013914)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:58 UTC

Update date

2019-11-26 03:09:17 UTC

Primary ID

FDB013914

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone

Description

7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-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). 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone has been detected, but not quantified in, nuts. This could make 7-hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone.

CAS Number

253609-43-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.08	ALOGPS
logP	2.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.43 m³·mol⁻¹	ChemAxon
Polarizability	27.59 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

C15H16O4

IUPAC name

7-hydroxy-2-methoxy-3-methyl-5-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione

InChI Identifier

InChI=1S/C15H16O4/c1-7(2)10-5-9(16)6-11-12(10)13(17)8(3)15(19-4)14(11)18/h5-7,16H,1-4H3

InChI Key

GMQGRIMALOVAPW-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(C)C(=O)C2=C(C=C(O)C=C2C1=O)C(C)C

Average Molecular Weight

260.2851

Monoisotopic Molecular Weight

260.104859

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-2-unsubstituted benzenoid
Vinylogous ester
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

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 69.22%; H 6.20%; O 24.59%	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	7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-02aj-0390000000-87b45bd0c99bfaa8faf8	Spectrum
Predicted GC-MS	7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bi-3197000000-5896fc3de9b838ebe8c0	Spectrum
Predicted GC-MS	7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-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	splash10-03di-0090000000-d36394a4ff6c9f1d0321	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3590000000-520252442a171c8fbed7	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-2920000000-4eb1d5a5d2ccf0d6af25	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-0145f91d8952b7b54fa6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-3a695d0cb5595bab271f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q3-3890000000-b14d5def4b51d4bad85e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-07597ad49430bb51c246	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-0e59212d55925b27c15c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0i10-3790000000-6b0b084bb375d898a098	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-3a72f988fa1ed5d11d03	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-e26831c2eaf41db1893c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bti-5890000000-940a74062d73f134988f	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21377155

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

86205980

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35254

CRC / DFC (Dictionary of Food Compounds) ID

JJG13-N:JJY12-Y

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

No data available in table

Showing 0 to 0 of 0 entries

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 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone (FDB013914)

Structure for FDB013914 (7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone)