ChemFOnt: Showing chemical card for 9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid (CFc000223887)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:54 UTC

Chemfont ID

CFc000223887

Molecule Identification

Common Name

9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid

Definition

(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid, also known as 11-dehydro-thromboxane B2, 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 (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-7-[4-Hydroxy-2-[(e)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoate	Generator
11-Dehydro-thromboxane b2	HMDB
11-Dehydrothromboxane b2	HMDB
11-Keto-thromboxane b2	HMDB
7-[4-Hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.47

Monoisotopic Molecular Weight

368.21988875

IUPAC Name

7-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoic acid

Traditional Name

7-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)

InChI Key

KJYIVXDPWBUJBQ-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
Long-chain fatty acid
Delta valerolactone
Heterocyclic fatty acid
Hydroxy fatty acid
Delta_valerolactone
Unsaturated fatty acid
Oxane
Fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	0.1 g/L	ALOGPS
logP	4	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	100.21 m³·mol⁻¹	ChemAxon
Polarizability	41.36 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

HMDB0244347

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1409

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid (CFc000223887)

MOL for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

3D MOL for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

3D SDF for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

3D-SDF for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

PDB for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

3D PDB for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

SMILES for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

INCHI for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

Structure for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)

3D Structure for CFc000223887 (9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid)