ContaminantDB: 10-Hydroxy-2,8-decadiene-4,6-diynoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:06:39 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025057

Identification

Common Name

10-Hydroxy-2,8-decadiene-4,6-diynoic acid

Class

Small Molecule

Description

(E,E)-10-Hydroxy-2,8-decadiene-4,6-diynoic acid is found in mushrooms. (E,E)-10-Hydroxy-2,8-decadiene-4,6-diynoic acid is a constituent of Fistulina hepatica

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Hydroxy-2,8-decadiene-4,6-diynoate	Generator
10-Hydroxymatricaric acid	HMDB
10-Hydroxy-2E,8Z-decadiene-4,6-diynoate	HMDB

Chemical Formula

C₁₀H₈O₃

Average Molecular Mass

176.169 g/mol

Monoisotopic Mass

176.047 g/mol

CAS Registry Number

51193-98-7

IUPAC Name

(2E,8Z)-10-hydroxydeca-2,8-dien-4,6-diynoic acid

Traditional Name

(2E,8Z)-10-hydroxydeca-2,8-dien-4,6-diynoic acid

SMILES

OC\C=C/C#CC#C\C=C\C(O)=O

InChI Identifier

InChI=1S/C10H8O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5-8,11H,9H2,(H,12,13)/b7-5-,8-6+

InChI Key

AJSNUBLNFVLJEB-CGXWXWIYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.05 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.11	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.18 m³·mol⁻¹	ChemAxon
Polarizability	18.15 Å³	ChemAxon
Number of Rings	0	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	splash10-057i-2900000000-7141dc9d0bdf4e9c431c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05j0-9271000000-2b58d42651d50e653d3e	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	splash10-0a6r-0900000000-afce9034bce4fba1c10b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0cdl-2900000000-d7265d70b8a1cabcbc3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02vj-9500000000-0539ad9b542426ae7b80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-cc5b3280f6eba8501e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-1900000000-f5f2b11085d504eee089	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9700000000-76f429e254bef0294d28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-057i-3900000000-7604b8ae4bdfa0d9e5f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009i-9300000000-506bfdd1cb1fa36736c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h51-9200000000-51c2020f20abc8ab1c90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0900000000-362fa7699c26a1fbb8a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0npi-3900000000-8bf4a65d1febace79ac4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03g1-9500000000-d0296a936932dda2c0c1	Spectrum