ChemFOnt: Showing chemical card for 3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid (CFc000116813)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:05 UTC

Chemfont ID

CFc000116813

Molecule Identification

Common Name

3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid

Definition

3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-n-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanimidic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidate	Generator
3-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulphooxy)ethyl]propanimidate	Generator
3-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulphooxy)ethyl]propanimidic acid	Generator

Chemical Formula

C₁₇H₁₉NO₈S

Average Molecular Weight

397.4

Monoisotopic Molecular Weight

397.08313775

IUPAC Name

3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid

Traditional Name

3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

OC(CCC1(O)C=CC(=O)C=C1)=NCC(OS(O)(=O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H19NO8S/c19-13-3-1-12(2-4-13)15(26-27(23,24)25)11-18-16(21)7-10-17(22)8-5-14(20)6-9-17/h1-6,8-9,15,19,22H,7,10-11H2,(H,18,21)(H,23,24,25)

InChI Key

UBSXMAYZHAXXJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tertiary alcohol
Ketone
Cyclic ketone
Organic 1,3-dipolar compound
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136404)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	0.023	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.01 m³·mol⁻¹	ChemAxon
Polarizability	37.3 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

HMDB0136404

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-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid (CFc000116813)

MOL for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

3D MOL for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

3D SDF for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

3D-SDF for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

PDB for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

3D PDB for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

SMILES for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

INCHI for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

Structure for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)

3D Structure for CFc000116813 (3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]propanimidic acid)