ChemFOnt: Showing chemical card for (9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid (CFc000142837)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:51 UTC

Chemfont ID

CFc000142837

Molecule Identification

Common Name

(9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid

Definition

(9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid 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. Based on a literature review very few articles have been published on (9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9E,15Z)-12,13-Dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoate	Generator
(9E,15Z)-12,13-Dihydroxy-11-(sulphooxy)octadeca-9,12,15-trienoate	Generator
(9E,15Z)-12,13-Dihydroxy-11-(sulphooxy)octadeca-9,12,15-trienoic acid	Generator

Chemical Formula

C₁₈H₃₀O₈S

Average Molecular Weight

406.49

Monoisotopic Molecular Weight

406.1661391

IUPAC Name

(9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid

Traditional Name

(9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])CC(O)=C(O)C(OS(O)(=O)=O)C(\[H])=C(/[H])CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O8S/c1-2-3-9-12-15(19)18(22)16(26-27(23,24)25)13-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,13,16,19,22H,2,4-8,11-12,14H2,1H3,(H,20,21)(H,23,24,25)/b9-3-,13-10+,18-15?

InChI Key

GDVZCVWXDQFFKG-DXMBOAIZSA-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
Sulfated fatty acid
Hydroxy fatty acid
Fatty acid
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Enediol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	0.042 g/L	ALOGPS
logP	1.19	ALOGPS
logP	3.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	104.93 m³·mol⁻¹	ChemAxon
Polarizability	42.66 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

HMDB0162429

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 (9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid (CFc000142837)

MOL for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

3D MOL for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

3D SDF for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

3D-SDF for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

PDB for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

3D PDB for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

SMILES for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

INCHI for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

Structure for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)

3D Structure for CFc000142837 ((9E,15Z)-12,13-dihydroxy-11-(sulfooxy)octadeca-9,12,15-trienoic acid)