ChemFOnt: Showing chemical card for N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid (CFc000120054)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:00 UTC

Chemfont ID

CFc000120054

Molecule Identification

Common Name

N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

Definition

N-(4-aminobutyl)-3-[3-hydroxy-5-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-(3,4-dihydroxy-5-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-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidate	Generator
N-(4-Aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulphooxy)phenyl]prop-2-enimidate	Generator
N-(4-Aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulphooxy)phenyl]prop-2-enimidic acid	Generator

Chemical Formula

C₁₄H₂₀N₂O₇S

Average Molecular Weight

360.38

Monoisotopic Molecular Weight

360.099122166

IUPAC Name

N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

Traditional Name

N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=NCCCCN)=CC(O)=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C14H20N2O7S/c1-22-12-9-10(4-5-13(18)16-7-3-2-6-15)8-11(17)14(12)23-24(19,20)21/h4-5,8-9,17H,2-3,6-7,15H2,1H3,(H,16,18)(H,19,20,21)

InChI Key

IIRGJNKSWGPFDP-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
Anisole
Phenol ether
Phenoxy compound
Styrene
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Ether
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Amine
Organic oxide
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139645)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	-0.035	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	10.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	88.18 m³·mol⁻¹	ChemAxon
Polarizability	36.34 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

HMDB0139645

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-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid (CFc000120054)

MOL for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D MOL for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D SDF for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D-SDF for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

PDB for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D PDB for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

SMILES for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

INCHI for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

Structure for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)

3D Structure for CFc000120054 (N-(4-aminobutyl)-3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid)