ChemFOnt: Showing chemical card for (9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid (CFc000157467)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:08 UTC

Chemfont ID

CFc000157467

Molecule Identification

Common Name

(9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid

Definition

Based on a literature review very few articles have been published on (9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9Z,12Z,14E)-16-(Sulfooxy)octadeca-9,12,14-trienoate	Generator
(9Z,12Z,14E)-16-(Sulphooxy)octadeca-9,12,14-trienoate	Generator
(9Z,12Z,14E)-16-(Sulphooxy)octadeca-9,12,14-trienoic acid	Generator

Chemical Formula

C₁₈H₃₀O₆S

Average Molecular Weight

374.49

Monoisotopic Molecular Weight

374.17630986

IUPAC Name

(9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid

Traditional Name

(9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H30O6S/c1-2-17(24-25(21,22)23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,13,15,17H,2,4,6-8,10,12,14,16H2,1H3,(H,19,20)(H,21,22,23)/b5-3-,11-9-,15-13+

InChI Key

GICFANCPNWQIHC-CGLYFWTESA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	2.44	ALOGPS
logP	4.88	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	101.14 m³·mol⁻¹	ChemAxon
Polarizability	40.97 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

HMDB0177059

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 (9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid (CFc000157467)

MOL for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

3D MOL for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

3D SDF for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

3D-SDF for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

PDB for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

3D PDB for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

SMILES for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

INCHI for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

Structure for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)

3D Structure for CFc000157467 ((9Z,12Z,14E)-16-(sulfooxy)octadeca-9,12,14-trienoic acid)