ChemFOnt: Showing chemical card for N-Feruloylaspartic acid (CFc000021697)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:35 UTC

Chemfont ID

CFc000021697

Molecule Identification

Common Name

N-Feruloylaspartic acid

Definition

N-Feruloylaspartic acid is found in root vegetables. N-Feruloylaspartic acid is a constituent of beet (Beta vulgaris).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Feruloylaspartate	Generator
2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butanedioate	HMDB

Chemical Formula

C₁₄H₁₅NO₇

Average Molecular Weight

309.2714

Monoisotopic Molecular Weight

309.084851839

IUPAC Name

2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

Traditional Name

2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

CAS Registry Number

135068-96-1

SMILES

COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+

InChI Key

SLAOOTKASUKZIE-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040830)
Cytoplasm (HMDB: HMDB0040830)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040830)

Source

Exogenous

Exogenous (HMDB: HMDB0040830)

Food

Food (HMDB: HMDB0040830)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040830)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040830)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.5	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	0.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.84 m³·mol⁻¹	ChemAxon
Polarizability	29.81 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

HMDB0040830

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020651

KNApSAcK ID

Not Available

Chemspider ID

35015032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24891364

PDB ID

Not Available

ChEBI ID

174954

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Feruloylaspartic acid (CFc000021697)

MOL for CFc000021697 (N-Feruloylaspartic acid)

3D MOL for CFc000021697 (N-Feruloylaspartic acid)

3D SDF for CFc000021697 (N-Feruloylaspartic acid)

3D-SDF for CFc000021697 (N-Feruloylaspartic acid)

PDB for CFc000021697 (N-Feruloylaspartic acid)

3D PDB for CFc000021697 (N-Feruloylaspartic acid)

SMILES for CFc000021697 (N-Feruloylaspartic acid)

INCHI for CFc000021697 (N-Feruloylaspartic acid)

Structure for CFc000021697 (N-Feruloylaspartic acid)

3D Structure for CFc000021697 (N-Feruloylaspartic acid)