ChemFOnt: Showing chemical card for (S)-9-Hydroxy-10-undecenoic acid (CFc000013770)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:15 UTC

Chemfont ID

CFc000013770

Molecule Identification

Common Name

(S)-9-Hydroxy-10-undecenoic acid

Definition

(S)-9-Hydroxy-10-undecenoic acid is found in green vegetables. (S)-9-Hydroxy-10-undecenoic acid is a constituent of Corchorus olitorius (Jew's mallow)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Corchorifatty acid e	ChEBI
(S)-9-Hydroxy-10-undecenoate	Generator
9-Hydroxyundec-10-enoate	HMDB

Chemical Formula

C₁₁H₂₀O₃

Average Molecular Weight

200.2747

Monoisotopic Molecular Weight

200.141244506

IUPAC Name

9-hydroxyundec-10-enoic acid

Traditional Name

9-hydroxyundec-10-enoic acid

CAS Registry Number

None

SMILES

OC(CCCCCCCC(O)=O)C=C

InChI Identifier

InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14)

InChI Key

CJUFNYIRKDOQMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032662)
Cytoplasm (HMDB: HMDB0032662)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032662)

Source

Endogenous

Endogenous (HMDB: HMDB0032662)

Plant

Plant (HMDB: HMDB0032662)

Exogenous

Food

Food (HMDB: HMDB0032662)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0032662)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	2.43	ALOGPS
logP	2.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-1.7	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	9	ChemAxon
Refractivity	55.64 m³·mol⁻¹	ChemAxon
Polarizability	23.57 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

HMDB0032662

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010613

KNApSAcK ID

Not Available

Chemspider ID

8640809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10465398

PDB ID

Not Available

ChEBI ID

132854

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-9-Hydroxy-10-undecenoic acid (CFc000013770)

MOL for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

3D MOL for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

3D SDF for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

3D-SDF for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

PDB for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

3D PDB for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

SMILES for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

INCHI for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

Structure for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)

3D Structure for CFc000013770 ((S)-9-Hydroxy-10-undecenoic acid)