Showing Compound 4-Hydroxydehydromyoporone (FDB011763)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:49 UTC

Update date

2019-11-26 03:05:23 UTC

Primary ID

FDB011763

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Hydroxydehydromyoporone

Description

4-Hydroxydehydromyoporone belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 4-Hydroxydehydromyoporone.

CAS Number

72896-64-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	1.76	ALOGPS
logP	2.15	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.38 m³·mol⁻¹	ChemAxon
Polarizability	28.37 Å³	ChemAxon
Number of Rings	1	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

C15H20O4

IUPAC name

1-(furan-3-yl)-4-hydroxy-4,8-dimethylnon-7-ene-1,6-dione

InChI Identifier

InChI=1S/C15H20O4/c1-11(2)8-13(16)9-15(3,18)6-4-14(17)12-5-7-19-10-12/h5,7-8,10,18H,4,6,9H2,1-3H3

InChI Key

GENURIBYATWERM-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CC(=O)CC(C)(O)CCC(=O)C1=COC=C1

Average Molecular Weight

264.3169

Monoisotopic Molecular Weight

264.136159128

Classification

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Aryl alkyl ketone
Aryl ketone
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Acryloyl-group
Heteroaromatic compound
Enone
Furan
Alpha,beta-unsaturated ketone
Tertiary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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	Not Available
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	4-Hydroxydehydromyoporone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00l5-9510000000-851d769eeca204ab5829	Spectrum
Predicted GC-MS	4-Hydroxydehydromyoporone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006t-9020000000-c7a497f058b2a20e8bae	Spectrum
Predicted GC-MS	4-Hydroxydehydromyoporone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Hydroxydehydromyoporone, 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	splash10-00kb-2290000000-f7952e9d7c4d3b632d67	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-9630000000-82d9b6d6e34d6ccc5ab9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ls-9400000000-b3fb579e4287c4057c39	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2190000000-a2fbae6bfac5b87f3743	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-07c2-9460000000-2bd464b14afc807dc2cd	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mk-9310000000-7449337434fc8495bfe8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00nb-4950000000-c53a6917e45bc050e71b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-055e-9300000000-cbaad00795ffc298affa	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mw-9200000000-d713c0c266dda5ecd7bf	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1590000000-802af8977b34de8e81f6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ta-9420000000-c9116857be275faf5087	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-9220000000-25826d790883a75d5433	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33661

CRC / DFC (Dictionary of Food Compounds) ID

KXL88-R:GYZ26-E

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 4-Hydroxydehydromyoporone (FDB011763)

Structure for FDB011763 (4-Hydroxydehydromyoporone)