ChemFOnt: Showing chemical card for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid (CFc000116771)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:01 UTC

Chemfont ID

CFc000116771

Molecule Identification

Common Name

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid

Definition

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidate	Generator
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulphooxy)phenyl]oxirane-2-carboximidate	Generator
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulphooxy)phenyl]oxirane-2-carboximidic acid	Generator

Chemical Formula

C₁₇H₁₇NO₈S

Average Molecular Weight

395.38

Monoisotopic Molecular Weight

395.067487685

IUPAC Name

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid

Traditional Name

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

OC(CN=C(O)C1OC1C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H17NO8S/c19-12-5-1-10(2-6-12)14(20)9-18-17(21)16-15(25-16)11-3-7-13(8-4-11)26-27(22,23)24/h1-8,14-16,19-20H,9H2,(H,18,21)(H,22,23,24)

InChI Key

KCXBSGDLDTUOTI-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136362)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	0.25	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.93 m³·mol⁻¹	ChemAxon
Polarizability	37.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0136362

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid (CFc000116771)

MOL for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D MOL for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D SDF for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D-SDF for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

PDB for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D PDB for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

SMILES for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

INCHI for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

Structure for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D Structure for CFc000116771 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)