ChemFOnt: Showing chemical card for (3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid (CFc000165875)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:39 UTC

Chemfont ID

CFc000165875

Molecule Identification

Common Name

(3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid

Definition

(3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring. Based on a literature review very few articles have been published on (3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoate	Generator
(3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulphooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoate	Generator
(3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulphooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid	Generator

Chemical Formula

C₁₈H₃₀O₉S

Average Molecular Weight

422.49

Monoisotopic Molecular Weight

422.16105372

IUPAC Name

(3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid

Traditional Name

(3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC1C(O)CC(O)OC1\C([H])=C(/[H])C(CCCCC)OS(O)(=O)=O)=C(/[H])CC(O)=O

InChI Identifier

InChI=1S/C18H30O9S/c1-2-3-4-7-13(27-28(23,24)25)10-11-16-14(8-5-6-9-17(20)21)15(19)12-18(22)26-16/h5-6,10-11,13-16,18-19,22H,2-4,7-9,12H2,1H3,(H,20,21)(H,23,24,25)/b6-5-,11-10+

InChI Key

NHSBEQKCCRTIDD-GWZUCBFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Thromboxanes

Alternative Parents

Substituents

Thromboxane
Sulfated fatty acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Oxane
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Hemiacetal
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.08 g/L	ALOGPS
logP	0.03	ALOGPS
logP	0.78	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.97 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	1	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

HMDB0185605

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 (3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid (CFc000165875)

MOL for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

3D MOL for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

3D SDF for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

3D-SDF for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

PDB for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

3D PDB for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

SMILES for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

INCHI for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

Structure for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)

3D Structure for CFc000165875 ((3Z)-5-{4,6-dihydroxy-2-[(1E)-3-(sulfooxy)oct-1-en-1-yl]oxan-3-yl}pent-3-enoic acid)