ContaminantDB: (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:25:08 UTC

Update Date

2016-11-09 01:20:59 UTC

Accession Number

CHEM033764

Identification

Common Name

(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid

Class

Small Molecule

Description

(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid is found in mushrooms. (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid is a constituent of the edible lions mane mushroom (Hericium erinaceum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoate	Generator
(12E)-9,10-Dihydroxy-8-oxooctadec-12-enoate	HMDB

Chemical Formula

C₁₈H₃₂O₅

Average Molecular Mass

328.444 g/mol

Monoisotopic Mass

328.225 g/mol

CAS Registry Number

142036-13-3

IUPAC Name

(12E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid

Traditional Name

(12E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid

SMILES

CCCCC\C=C\CC(O)C(O)C(=O)CCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22)/b9-6+

InChI Key

NIOKCFABUMZUDL-RMKNXTFCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroxy fatty acid
Keto fatty acid
Acyloin
Beta-hydroxy ketone
Fatty acid
Unsaturated fatty acid
Monosaccharide
Alpha-hydroxy ketone
1,2-diol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	0.1 g/L	ALOGPS
logP	3.18	ALOGPS
logP	3.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	90.9 m³·mol⁻¹	ChemAxon
Polarizability	38.54 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	splash10-0a4i-4901000000-46b6a4d6b03e57e95d5c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00ou-7667490000-eb886c59cd8a5f73e65f	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	splash10-03di-0439000000-95e71d8b43ea783084d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4911000000-4a8c9bb116ea31892f1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-9400000000-73a38c20a9251231be75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0609000000-80c22f8f39cc7a5fcf7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0911000000-7a590d0c6a34f483142e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9800000000-a2c3ab40fdf309f851ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0309000000-0d6cb6ba74daabd5d281	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0adi-2914000000-a68982394eba25e1fb7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9600000000-bda82705339e02b12be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fu-0439000000-0aaf110656ad98f0300f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-9821000000-8e9da5fc0d3f826e72dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-9200000000-986e10d4ae86f7af94a3	Spectrum