ChemFOnt: Showing chemical card for 3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid (CFc000116890)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:12 UTC

Chemfont ID

CFc000116890

Molecule Identification

Common Name

3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid

Definition

3-(3,4-dihydroxy-5-methoxyphenyl)-n-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxy-5-methoxyphenyl)-n-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]propanimidic 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
3-(3,4-Dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidate	Generator
3-(3,4-Dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulphooxy)phenyl]ethyl}propanimidate	Generator
3-(3,4-Dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulphooxy)phenyl]ethyl}propanimidic acid	Generator

Chemical Formula

C₁₈H₂₁NO₉S

Average Molecular Weight

427.42

Monoisotopic Molecular Weight

427.093702434

IUPAC Name

3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid

Traditional Name

3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCC(O)=NCC(O)C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1O

InChI Identifier

InChI=1S/C18H21NO9S/c1-27-16-9-11(8-14(20)18(16)23)2-7-17(22)19-10-15(21)12-3-5-13(6-4-12)28-29(24,25)26/h3-6,8-9,15,20-21,23H,2,7,10H2,1H3,(H,19,22)(H,24,25,26)

InChI Key

OHQAXXIERFDMOI-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
Methoxyphenol
Phenol ether
Methoxybenzene
Phenoxy compound
Catechol
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136481)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	0.21	ALOGPS
logP	0.45	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	2.89	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	102.18 m³·mol⁻¹	ChemAxon
Polarizability	40.8 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

HMDB0136481

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 3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid (CFc000116890)

MOL for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

3D MOL for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

3D SDF for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

3D-SDF for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

PDB for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

3D PDB for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

SMILES for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

INCHI for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

Structure for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)

3D Structure for CFc000116890 (3-(3,4-dihydroxy-5-methoxyphenyl)-N-{2-hydroxy-2-[4-(sulfooxy)phenyl]ethyl}propanimidic acid)