ChemFOnt: Showing chemical card for 3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)- (CFc000226693)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:09 UTC

Chemfont ID

CFc000226693

Molecule Identification

Common Name

3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-

Definition

(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid, also known as 5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoate, 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 (Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-5-((2R,3S,4S,6R)-4,6-Dihydroxy-2-((S,e)-3-hydroxyoct-1-enyl)tetrahydro-2H-pyran-3-yl)pent-3-enoate	Generator
5-[4,6-Dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoate	HMDB

Chemical Formula

C₁₈H₃₀O₆

Average Molecular Weight

342.432

Monoisotopic Molecular Weight

342.204238686

IUPAC Name

5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid

Traditional Name

5-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]pent-3-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1OC(O)CC(O)C1CC=CCC(O)=O

InChI Identifier

InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)

InChI Key

RJHNVFKNIJQTQF-UHFFFAOYSA-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
Medium-chain hydroxy acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Oxane
Fatty acid
Unsaturated fatty acid
Hemiacetal
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.03	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.98 m³·mol⁻¹	ChemAxon
Polarizability	38.25 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

HMDB0245411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1477

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)- (CFc000226693)

MOL for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

3D MOL for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

3D SDF for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

3D-SDF for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

PDB for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

3D PDB for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

SMILES for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

INCHI for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

Structure for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)

3D Structure for CFc000226693 (3-Pentenoic acid,5-[(2R,3S,4S,6R)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(3Z)-)