ChemFOnt: Showing chemical card for N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid (CFc000119933)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:43:49 UTC

Chemfont ID

CFc000119933

Molecule Identification

Common Name

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

Definition

N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic 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
N-[2-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidate	Generator
N-[2-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulphooxy)ethyl]-3-phenylpropanimidate	Generator
N-[2-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulphooxy)ethyl]-3-phenylpropanimidic acid	Generator

Chemical Formula

C₁₇H₁₉NO₇S

Average Molecular Weight

381.4

Monoisotopic Molecular Weight

381.08822313

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H19NO7S/c19-14-8-10-17(21,11-9-14)15(25-26(22,23)24)12-18-16(20)7-6-13-4-2-1-3-5-13/h1-5,8-11,15,21H,6-7,12H2,(H,18,20)(H,22,23,24)

InChI Key

VHGMMNXKTZFYNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139524)

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	0.48	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	3.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.88 m³·mol⁻¹	ChemAxon
Polarizability	36.65 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

HMDB0139524

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-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid (CFc000119933)

MOL for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

3D MOL for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

3D SDF for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

3D-SDF for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

PDB for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

3D PDB for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

SMILES for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

INCHI for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

Structure for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)

3D Structure for CFc000119933 (N-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-2-(sulfooxy)ethyl]-3-phenylpropanimidic acid)