ChemFOnt: Showing chemical card for 2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid (CFc000234924)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:11 UTC

Chemfont ID

CFc000234924

Molecule Identification

Common Name

2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid

Definition

2,5-dihydroxy-1-(octadec-9-enoyloxy)-1H-pyrrole-3-sulfonic acid belongs to the class of organic compounds known as 1-sulfo,2-unsubstituted aromatic compounds. These are an arylsulfonic acid carrying the sulfonic acid group at the 1-position, and no substitute at the 2-position of the aromatic ring. Based on a literature review very few articles have been published on 2,5-dihydroxy-1-(octadec-9-enoyloxy)-1H-pyrrole-3-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Dihydroxy-1-(octadec-9-enoyloxy)-1H-pyrrole-3-sulfonate	Generator
2,5-Dihydroxy-1-(octadec-9-enoyloxy)-1H-pyrrole-3-sulphonate	Generator
2,5-Dihydroxy-1-(octadec-9-enoyloxy)-1H-pyrrole-3-sulphonic acid	Generator
2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonate	Generator
2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulphonate	Generator
2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulphonic acid	Generator

Chemical Formula

C₂₂H₃₇NO₇S

Average Molecular Weight

459.6

Monoisotopic Molecular Weight

459.229073709

IUPAC Name

2,5-dihydroxy-1-(octadec-9-enoyloxy)-1H-pyrrole-3-sulfonic acid

Traditional Name

2,5-dihydroxy-1-(octadec-9-enoyloxy)pyrrole-3-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)ON1C(O)=CC(=C1O)S(O)(=O)=O

InChI Identifier

InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,18,24,26H,2-8,11-17H2,1H3,(H,27,28,29)

InChI Key

KPPPEEBFUWLQHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-sulfo,2-unsubstituted aromatic compounds. These are an arylsulfonic acid carrying the sulfonic acid group at the 1-position, and no substitute at the 2-position of the aromatic ring.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

1-sulfo,2-unsubstituted aromatic compounds

Alternative Parents

Substituents

1-sulfo,2-unsubstituted aromatic compound
Substituted pyrrole
Pyrrole
Organosulfonic acid
Sulfonyl
Heteroaromatic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.0035 g/L	ALOGPS
logP	4.4	ALOGPS
logP	8.23	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.06 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	120.99 m³·mol⁻¹	ChemAxon
Polarizability	52.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255399

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

54007026

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid (CFc000234924)

MOL for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

3D MOL for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

3D SDF for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

3D-SDF for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

PDB for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

3D PDB for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

SMILES for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

INCHI for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

Structure for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)

3D Structure for CFc000234924 (2,5-Dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid)