ChemFOnt: Showing chemical card for (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid (CFc000019838)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:57 UTC

Chemfont ID

CFc000019838

Molecule Identification

Common Name

(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid

Definition

(-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid is found in fruits. (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid is isolated from the seeds of Sambucus nigra (elderberry).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-11-Hydroxy-9,15,16-trioxooctadecanoate	Generator
11-Hydroxy-9,15,16-trioxooctadecanoate	HMDB

Chemical Formula

C₁₈H₃₀O₆

Average Molecular Weight

342.4272

Monoisotopic Molecular Weight

342.204238692

IUPAC Name

11-hydroxy-9,15,16-trioxooctadecanoic acid

Traditional Name

11-hydroxy-9,15,16-trioxooctadecanoic acid

CAS Registry Number

38076-39-0

SMILES

CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O6/c1-2-16(21)17(22)11-8-10-15(20)13-14(19)9-6-4-3-5-7-12-18(23)24/h15,20H,2-13H2,1H3,(H,23,24)

InChI Key

DRPDZKNSZVIOQR-UHFFFAOYSA-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
Alpha-diketone
Beta-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0038940)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038940)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038940)

Source

Endogenous

Endogenous (HMDB: HMDB0038940)

Plant

Plant (HMDB: HMDB0038940)

Animal

Animal (HMDB: HMDB0038940)

Exogenous

Food

Food (HMDB: HMDB0038940)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038940)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038940)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038940)

Lipid metabolism pathway (HMDB: HMDB0038940)

Cellular process

Cell signaling (HMDB: HMDB0038940)

Biochemical process

Lipid transport (HMDB: HMDB0038940)

Role

Biological role

Energy source (HMDB: HMDB0038940)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038940)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	2.22	ALOGPS
logP	3.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.83 m³·mol⁻¹	ChemAxon
Polarizability	38.66 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

HMDB0038940

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018416

KNApSAcK ID

Not Available

Chemspider ID

35014698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752496

PDB ID

Not Available

ChEBI ID

168948

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid (CFc000019838)

MOL for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D MOL for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D SDF for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D-SDF for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

PDB for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D PDB for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

SMILES for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

INCHI for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

Structure for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)

3D Structure for CFc000019838 ((-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid)