ContaminantDB: 10-Hydroxymyoporone

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:57:24 UTC

Update Date

2016-11-09 01:18:49 UTC

Accession Number

CHEM029137

Identification

Common Name

10-Hydroxymyoporone

Class

Small Molecule

Description

10-Hydroxymyoporone is found in root vegetables. 10-Hydroxymyoporone is a stress metabolite of the sweet potato infected with Ceratocystis fimbriata.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Furan-3-yl-7-hydroxy-4,8-dimethylnonane-1,6-dione	HMDB
4,8-Dimethyl-1-(3-furyl)-7-hydroxy-1,6-nonanedione	HMDB
7-HYDROXY-myoporone	HMDB
7-Hydroxymyoporone	HMDB
MYOPORONE, 7-hydroxy	HMDB

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Mass

266.333 g/mol

Monoisotopic Mass

266.152 g/mol

CAS Registry Number

52259-61-7

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C15H22O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,15,18H,4-5,8H2,1-3H3

InChI Key

HCPDJZNVPUCXHZ-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
Acyloin
Alpha-hydroxy ketone
Heteroaromatic compound
Furan
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.14 g/L	ALOGPS
logP	2.43	ALOGPS
logP	2.64	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-3.6	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	8	ChemAxon
Refractivity	72.36 m³·mol⁻¹	ChemAxon
Polarizability	29.31 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	splash10-0006-7910000000-7d2400b03f5262390c31	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9600000000-4cb222c6e4b0f5d1b6a8	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	splash10-014i-1490000000-1a9ead0ce5b40a2f1679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xv-9510000000-327330ee6db8a91a6fd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xu-9100000000-ee963ade14c596287534	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2290000000-f33b596a2004b73407b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-7970000000-f6338abce2b6f2221c49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-9400000000-43dcd9390e53b0f51aeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1090000000-c8a93723dc2160c2a75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9530000000-a7cbe074c15000014936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9210000000-c300021524a1f0dfb51a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00l2-6890000000-065b1e457c66c95b0b13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-9330000000-8137933ddf5aeedddb9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-5d88cbd4c51c9500f634	Spectrum