ContaminantDB: Dihydromyoporone

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:17:22 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029619

Identification

Common Name

Dihydromyoporone

Class

Small Molecule

Description

Dihydromyoporone is found in root vegetables. Dihydromyoporone is a stress metabolite of sweet potato (Ipomoea batatas

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,8-Dimethyl-1-(3-furyl)-6-hydroxy-1-nonanone	HMDB
6-Myoporol	HMDB

Chemical Formula

C₁₅H₂₄O₃

Average Molecular Mass

252.349 g/mol

Monoisotopic Mass

252.173 g/mol

CAS Registry Number

72145-16-5

IUPAC Name

1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one

Traditional Name

1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one

SMILES

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

InChI Identifier

InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3

InChI Key

BROZQMCDYUJKFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Aryl alkyl ketone
Aryl ketone
Heteroaromatic compound
Furan
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.048 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.09	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.97 m³·mol⁻¹	ChemAxon
Polarizability	29.41 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	splash10-0005-9310000000-9d2d6da2d7bfc3cc206b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9211000000-6c9718bc43ea8cc01ab4	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	splash10-0f79-0290000000-4af256928578baad2a69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ap0-8940000000-5ccaab875fe934a29c7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-3cd26a29e6875094553a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1090000000-c5b281735cbbda4b0e3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pw9-6690000000-28a3d6aa76b61589b9dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-9320000000-be1de6c131541f010a16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-da7a2ff7e39e63900af9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-4790000000-c84702e4356258b4f8e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9220000000-f27cc0f06504a2d5624d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-5980000000-7c8212d372de02d1768c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002e-7920000000-e01402ecb4ebe1f655c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kk-9500000000-05602663b8bcab309b72	Spectrum