ChemFOnt: Showing chemical card for Sulfoglycolithocholate(2-) (CFc000043213)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:10 UTC

Chemfont ID

CFc000043213

Molecule Identification

Common Name

Sulfoglycolithocholate(2-)

Definition

Sulfoglycolithocholate(2-) is also known as Sulfoglycolithocholic acid or Glycolithocholic acid sulfuric acid. Sulfoglycolithocholate(2-) is considered to be practically insoluble (in water) and acidic. It is a microbial metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulfoglycolithocholic acid(2-)	Generator
Sulphoglycolithocholate(2-)	Generator
Sulphoglycolithocholic acid(2-)	Generator
2-({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetate	HMDB
2-({4-[2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetate	HMDB
2-({4-[2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid	HMDB
Glycolithocholate sulfate	HMDB
Glycolithocholate sulphate	HMDB
Glycolithocholic acid sulfate	HMDB
Glycolithocholic acid sulfuric acid	HMDB
Glycolithocholic acid sulphuric acid	HMDB
Sulfoglycolithocholate	HMDB
Sulfoglycolithocholic acid	HMDB
Sulfolithocholylglycine	HMDB
Sulfolithoglycocholine	HMDB
Sulphoglycolithocholate	HMDB
Sulphoglycolithocholic acid	HMDB

Chemical Formula

C₂₆H₄₃NO₇S

Average Molecular Weight

513.69

Monoisotopic Molecular Weight

513.276023903

IUPAC Name

2-({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid

Traditional Name

({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=NCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)

InChI Key

FHXBAFXQVZOILS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Sulfated steroid skeleton
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062801)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	1.27	ALOGPS
logP	3.38	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	2.05	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131 m³·mol⁻¹	ChemAxon
Polarizability	56.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0062801

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2858755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3623888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Sulfoglycolithocholate(2-) (CFc000043213)

MOL for CFc000043213 (Sulfoglycolithocholate(2-))

3D MOL for CFc000043213 (Sulfoglycolithocholate(2-))

3D SDF for CFc000043213 (Sulfoglycolithocholate(2-))

3D-SDF for CFc000043213 (Sulfoglycolithocholate(2-))

PDB for CFc000043213 (Sulfoglycolithocholate(2-))

3D PDB for CFc000043213 (Sulfoglycolithocholate(2-))

SMILES for CFc000043213 (Sulfoglycolithocholate(2-))

INCHI for CFc000043213 (Sulfoglycolithocholate(2-))

Structure for CFc000043213 (Sulfoglycolithocholate(2-))

3D Structure for CFc000043213 (Sulfoglycolithocholate(2-))