ChemFOnt: Showing chemical card for Nopalinic acid (CFc000010678)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:12 UTC

Chemfont ID

CFc000010678

Molecule Identification

Common Name

Nopalinic acid

Definition

Nopalinic acid is found in fats and oils. Nopalinic acid is isolated from Helianthus annuus (sunflower

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N2-(1,3-Dicarboxypropyl)ornithine	ChEBI
Nopalinate	Generator
N-(4-Amino-1-carboxybutyl)glutamic acid, 9ci	HMDB
Ornaline	HMDB
Nopalinic acid	ChEBI

Chemical Formula

C₁₀H₁₈N₂O₆

Average Molecular Weight

262.2597

Monoisotopic Molecular Weight

262.116486318

IUPAC Name

2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

Traditional Name

2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

CAS Registry Number

63409-16-5

SMILES

NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)

InChI Key

UXZAXFPFSQRZOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic 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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Amino fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029437)
Cytoplasm (HMDB: HMDB0029437)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029437)

Source

Endogenous

Endogenous (HMDB: HMDB0029437)

Exogenous

Food

Food (HMDB: HMDB0029437)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0029437)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.1 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-6.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	59.35 m³·mol⁻¹	ChemAxon
Polarizability	25.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon