ChemFOnt: Showing chemical card for 10,18-dihydroxy-9-(sulfooxy)octadecanoic acid (CFc000152970)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:02 UTC

Chemfont ID

CFc000152970

Molecule Identification

Common Name

10,18-dihydroxy-9-(sulfooxy)octadecanoic acid

Definition

10,18-dihydroxy-9-(sulfooxy)octadecanoic acid 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. Based on a literature review very few articles have been published on 10,18-dihydroxy-9-(sulfooxy)octadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10,18-Dihydroxy-9-(sulfooxy)octadecanoate	Generator
10,18-Dihydroxy-9-(sulphooxy)octadecanoate	Generator
10,18-Dihydroxy-9-(sulphooxy)octadecanoic acid	Generator

Chemical Formula

C₁₈H₃₆O₈S

Average Molecular Weight

412.54

Monoisotopic Molecular Weight

412.213089293

IUPAC Name

10,18-dihydroxy-9-(sulfooxy)octadecanoic acid

Traditional Name

10,18-dihydroxy-9-(sulfooxy)octadecanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCCCC(O)C(CCCCCCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C18H36O8S/c19-15-11-7-2-1-4-8-12-16(20)17(26-27(23,24)25)13-9-5-3-6-10-14-18(21)22/h16-17,19-20H,1-15H2,(H,21,22)(H,23,24,25)

InChI Key

NBNBCYRBNHFGAG-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
Sulfated fatty acid
Hydroxy fatty acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
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

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	0.17	ALOGPS
logP	2.06	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	101.24 m³·mol⁻¹	ChemAxon
Polarizability	46.37 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

HMDB0172562

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 10,18-dihydroxy-9-(sulfooxy)octadecanoic acid (CFc000152970)

MOL for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

3D MOL for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

3D SDF for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

3D-SDF for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

PDB for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

3D PDB for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

SMILES for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

INCHI for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

Structure for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)

3D Structure for CFc000152970 (10,18-dihydroxy-9-(sulfooxy)octadecanoic acid)