ChemFOnt: Showing chemical card for (6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid (CFc000042778)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:28 UTC

Chemfont ID

CFc000042778

Molecule Identification

Common Name

(6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid

Definition

(6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid, also known as 3-oxo-8(S)-hydroxy-hexadeca-6E,10Z-dienoate, is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6E,8S,10Z)-8-Hydroxy-3-oxohexadecadienoate	Generator
(6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid	HMDB
(6E,8S,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid	HMDB
(6E,8S,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoate	Generator, HMDB
8S-hydroxy-3-oxohexadeca-6E,10E-dienoic acid	HMDB
8S-hydroxy-3-oxohexadeca-6E,10E-dienoate	Generator, HMDB
3-Oxo-8(S)-hydroxyhexadeca-6E,10Z-dienoic acid	Generator, HMDB
3-Oxo-8(S)-hydroxyhexadeca-6E,10Z-dienoate	Generator, HMDB
3-Oxo-8(S)-hydroxy-hexadeca-6E,10Z-dienoic acid	Generator, HMDB
3-Oxo-8(S)-hydroxy-hexadeca-6E,10Z-dienoate	HMDB

Chemical Formula

C₁₆H₂₆O₄

Average Molecular Weight

282.38

Monoisotopic Molecular Weight

282.183109317

IUPAC Name

(6E,8S,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid

Traditional Name

(6E,8S,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C[C@H](O)\C=C\CCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C16H26O4/c1-2-3-4-5-6-7-10-14(17)11-8-9-12-15(18)13-16(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3,(H,19,20)/b7-6-,11-8+/t14-/m0/s1

InChI Key

NWVJXHCRPZDUPG-FFLDHUCJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Keto fatty acid
Hydroxy fatty acid
Beta-keto acid
1,3-dicarbonyl compound
Unsaturated fatty acid
Keto acid
Beta-hydroxy ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062366)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.63	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	81.53 m³·mol⁻¹	ChemAxon
Polarizability	32.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062366

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134819284

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid (CFc000042778)

MOL for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D MOL for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D SDF for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D-SDF for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

PDB for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D PDB for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

SMILES for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

INCHI for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

Structure for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D Structure for CFc000042778 ((6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid)