ContaminantDB: 4-Hydroxydehydromyoporone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:00:51 UTC

Update Date

2016-11-09 01:18:32 UTC

Accession Number

CHEM027837

Identification

Common Name

4-Hydroxydehydromyoporone

Class

Small Molecule

Description

4-Hydroxydehydromyoporone is found in potato. 4-Hydroxydehydromyoporone is producedby sweet potatoes infected by Fusarium solani.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxydehydromyoporone, 9ci	HMDB
Furopinnatin	HMDB

Chemical Formula

C₁₅H₂₀O₄

Average Molecular Mass

264.317 g/mol

Monoisotopic Mass

264.136 g/mol

CAS Registry Number

72896-64-1

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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