ChemFOnt: Showing chemical card for 2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid (CFc000120825)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:11 UTC

Chemfont ID

CFc000120825

Molecule Identification

Common Name

2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid

Definition

2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid. It is generated by enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetate	Generator

Chemical Formula

C₁₄H₁₇NO₅

Average Molecular Weight

279.292

Monoisotopic Molecular Weight

279.110672651

IUPAC Name

2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid

Traditional Name

[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC1CC1=C(O)C=CC(=C1)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C14H17NO5/c1-14(2)11(20-14)6-9-5-8(3-4-10(9)16)13(19)15-7-12(17)18/h3-5,11,16H,6-7H2,1-2H3,(H,15,19)(H,17,18)

InChI Key

HQNMELDCCJLJDV-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140416)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.57	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.7 m³·mol⁻¹	ChemAxon
Polarizability	28.71 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

HMDB0140416

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 2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid (CFc000120825)

MOL for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D MOL for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D SDF for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D-SDF for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

PDB for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D PDB for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

SMILES for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

INCHI for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

Structure for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D Structure for CFc000120825 (2-[({3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)