ChemFOnt: Showing chemical card for N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid (CFc000116879)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:11 UTC

Chemfont ID

CFc000116879

Molecule Identification

Common Name

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

Definition

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic 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-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic 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-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidate	Generator
N-[2-Hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-enimidate	Generator
N-[2-Hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-enimidic acid	Generator

Chemical Formula

C₁₈H₁₉NO₉S

Average Molecular Weight

425.41

Monoisotopic Molecular Weight

425.07805237

IUPAC Name

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

Traditional Name

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

QOCVMCXMDMVDQQ-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
Styrene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Secondary alcohol
Cyclic ketone
1,2-diol
Ketone
Carboximidic acid
Carboximidic acid derivative
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136470)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.43	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	3.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.42 m³·mol⁻¹	ChemAxon
Polarizability	40.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0136470

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-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid (CFc000116879)

MOL for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D MOL for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D SDF for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D-SDF for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

PDB for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D PDB for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

SMILES for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

INCHI for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

Structure for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D Structure for CFc000116879 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)