ChemFOnt: Showing chemical card for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid (CFc000116872)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:10 UTC

Chemfont ID

CFc000116872

Molecule Identification

Common Name

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

Definition

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

Chemical Formula

C₁₈H₁₉NO₉S

Average Molecular Weight

425.41

Monoisotopic Molecular Weight

425.07805237

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OS(O)(=O)=O)C=CC(=C1)C1OC1C(O)=NCC(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H19NO9S/c1-26-15-8-11(4-7-14(15)28-29(23,24)25)16-17(27-16)18(22)19-9-13(21)10-2-5-12(20)6-3-10/h2-8,13,16-17,20-21H,9H2,1H3,(H,19,22)(H,23,24,25)

InChI Key

QBFIAFXAAYOBEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Oxirane
Ether
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136463)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	0.094	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.41 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.39 m³·mol⁻¹	ChemAxon
Polarizability	40.26 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

HMDB0136463

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-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid (CFc000116872)

MOL for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D MOL for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D SDF for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D-SDF for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

PDB for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D PDB for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

SMILES for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

INCHI for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

Structure for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)

3D Structure for CFc000116872 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]oxirane-2-carboximidic acid)