ChemFOnt: Showing chemical card for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid (CFc000116909)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:14 UTC

Chemfont ID

CFc000116909

Molecule Identification

Common Name

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid

Definition

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-hydroxy-n-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid. It is generated by Sulfotransferase enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidate	Generator
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulphooxy)propanimidate	Generator
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulphooxy)propanimidic acid	Generator

Chemical Formula

C₁₈H₂₁NO₉S

Average Molecular Weight

427.42

Monoisotopic Molecular Weight

427.093702434

IUPAC Name

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid

Traditional Name

N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC(OS(O)(=O)=O)C(O)=NCC(O)C2=CC=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C18H21NO9S/c1-27-16-8-11(2-7-14(16)21)9-17(28-29(24,25)26)18(23)19-10-15(22)12-3-5-13(20)6-4-12/h2-8,15,17,20-22H,9-10H2,1H3,(H,19,23)(H,24,25,26)

InChI Key

VVECSAVHCLXCRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Ether
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Alcohol
Organic oxygen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136500)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	0.39	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	3.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.69 m³·mol⁻¹	ChemAxon
Polarizability	39.35 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

HMDB0136500

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-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid (CFc000116909)

MOL for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

3D MOL for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

3D SDF for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

3D-SDF for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

PDB for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

3D PDB for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

SMILES for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

INCHI for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

Structure for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)

3D Structure for CFc000116909 (N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-(sulfooxy)propanimidic acid)