ChemFOnt: Showing chemical card for N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid (CFc000120031)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:43:58 UTC

Chemfont ID

CFc000120031

Molecule Identification

Common Name

N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

Definition

N-(4-aminobutyl)-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-(4-aminobutyl)-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-(4-Aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidate	Generator
N-(4-Aminobutyl)-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-enimidate	Generator
N-(4-Aminobutyl)-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-enimidic acid	Generator

Chemical Formula

C₁₄H₂₀N₂O₆S

Average Molecular Weight

344.38

Monoisotopic Molecular Weight

344.104207546

IUPAC Name

N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

Traditional Name

N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

CAS Registry Number

None

SMILES

COC1=C(OS(O)(=O)=O)C=CC(C=CC(O)=NCCCCN)=C1

InChI Identifier

InChI=1S/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)

InChI Key

ANENSCQHZZFBIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Phenylsulfate
Arylsulfate
Anisole
Phenol ether
Phenoxy compound
Styrene
Methoxybenzene
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Ether
Carboxylic acid derivative
Organonitrogen compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139622)

Plant

Plant (HMDB: HMDB0139622)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.085 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	-0.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.2 m³·mol⁻¹	ChemAxon
Polarizability	34.76 Å³	ChemAxon
Number of Rings	1	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

HMDB0139622

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093091

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-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid (CFc000120031)

MOL for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D MOL for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D SDF for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D-SDF for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

PDB for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D PDB for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

SMILES for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

INCHI for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

Structure for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D Structure for CFc000120031 (N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)