ChemFOnt: Showing chemical card for Prostaglandin G2 2-glyceryl Ester (CFc000043003)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:49 UTC

Chemfont ID

CFc000043003

Molecule Identification

Common Name

Prostaglandin G2 2-glyceryl Ester

Definition

Prostaglandin G2 2-glyceryl Ester is also known as 2-Glyceryl-prostaglandin g2. Prostaglandin G2 2-glyceryl Ester is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-Oate	ChEBI
2-Glyceryl-prostaglandin g2	ChEBI
1,3-Dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-Oic acid	Generator

Chemical Formula

C₂₃H₃₈O₈

Average Molecular Weight

442.549

Monoisotopic Molecular Weight

442.256668184

IUPAC Name

1,3-dihydroxypropan-2-yl (5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

Traditional Name

1,3-dihydroxypropan-2-yl (5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@]([H])(CCCCC)OO

InChI Identifier

InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1

InChI Key

CSMKZOGJSGGURC-PKBBWAGBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
2-acyl-sn-glycerol
Monoacylglycerol
Monoradylglycerol
Fatty acid ester
Glycerolipid
Ortho-dioxane
Allylic hydroperoxide
Ortho-dioxolane
Carboxylic acid ester
Dialkyl peroxide
Hydroperoxide
Alkyl hydroperoxide
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Peroxol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

bridged compound (CHEBI:85165 )
olefinic compound (CHEBI:85165 )
organic peroxide (CHEBI:85165 )
peroxol (CHEBI:85165 )
2-monoglyceride (CHEBI:85165 )
prostaglandins G (CHEBI:85165 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062591)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.38	ALOGPS
logP	3.23	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	116.42 m³·mol⁻¹	ChemAxon
Polarizability	48.72 Å³	ChemAxon
Number of Rings	2	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

HMDB0062591

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

91666454

PDB ID

Not Available

ChEBI ID

85165

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Prostaglandin G2 2-glyceryl Ester (CFc000043003)

MOL for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

3D MOL for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

3D SDF for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

3D-SDF for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

PDB for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

3D PDB for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

SMILES for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

INCHI for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

Structure for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)

3D Structure for CFc000043003 (Prostaglandin G2 2-glyceryl Ester)