ChemFOnt: Showing chemical card for 2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid (CFc000123375)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:03 UTC

Chemfont ID

CFc000123375

Molecule Identification

Common Name

2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid

Definition

2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-{[({[(4as,5as,6s,12as)-4-(dimethylamino)-6,10,12,12a-tetrahydroxy-6-methyl-1,3,11-trioxo-1,2,3,4,4a,5,5a,6,11,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-aminohexanoic acid. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern1 reaction. This keto-hydrolysis-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-6-{[(carboxyamino)methyl]amino}hexanoate	Generator

Chemical Formula

C₈H₁₇N₃O₄

Average Molecular Weight

219.241

Monoisotopic Molecular Weight

219.121906039

IUPAC Name

2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid

Traditional Name

2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCCCNCNC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H17N3O4/c9-6(7(12)13)3-1-2-4-10-5-11-8(14)15/h6,10-11H,1-5,9H2,(H,12,13)(H,14,15)

InChI Key

HUGMFGHKDLSNRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142966)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.52 g/L	ALOGPS
logP	-3	ALOGPS
logP	-5.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.64 m³·mol⁻¹	ChemAxon
Polarizability	22.46 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

External Links

HMDB ID

HMDB0142966

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-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid (CFc000123375)

MOL for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

3D MOL for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

3D SDF for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

3D-SDF for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

PDB for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

3D PDB for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

SMILES for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

INCHI for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

Structure for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)

3D Structure for CFc000123375 (2-amino-6-{[(carboxyamino)methyl]amino}hexanoic acid)