ChemFOnt: Showing chemical card for (3S,5S)-3,5-Diaminohexanoate (CFc000007674)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:06 UTC

Chemfont ID

CFc000007674

Molecule Identification

Common Name

(3S,5S)-3,5-Diaminohexanoate

Definition

3,5-diaminohexanoic acid,which requires a cobamide coenzyme for formation. , is readily fermented to volatile acids by extracts of Clostridium SB4. (3S,5S)-3,5-Diaminohexanoate is involved in the lysine degradation pathway. (3S,5S)-3,5-Diaminohexanoate is produced from (3S)-3,6-Diaminohexanoate through the action of beta-lysine 5,6-aminomutase [EC:5.4.3.3]. (3S,5S)-3,5-Diaminohexanoate is then converted into(S)-5-Amino-3-oxohexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S,5S)-3,5-Diaminocaproic acid	ChEBI
L-Erythro-3,5-diaminohexanoic acid	ChEBI
L-Erythro-3,5-diaminohexanoate	Kegg
(3S,5S)-3,5-Diaminocaproate	Kegg
L-Erythro-3,5-diaminocaproate	Kegg
L-Erythro-3,5-diaminocaproic acid	Generator
(3S,5S)-3,5-Diaminohexanoic acid	Generator
3,5-diamino-Hexanoate	HMDB
3,5-diamino-Hexanoic acid	HMDB
3,5-Diaminohexanoate	HMDB
3,5-Diaminohexanoic acid	HMDB
(3S,5S)-3,5-Diaminohexanoate	Generator
3,5-Diaminohexanoate dihydrochloride	MeSH, HMDB

Chemical Formula

C₆H₁₄N₂O₂

Average Molecular Weight

146.1876

Monoisotopic Molecular Weight

146.105527702

IUPAC Name

(3S,5S)-3,5-diaminohexanoic acid

Traditional Name

L-erythro-3,5-diaminohexanoate

CAS Registry Number

17027-83-7

SMILES

C[C@H](N)C[C@H](N)CC(O)=O

InChI Identifier

InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1

InChI Key

NGDLSXMSQYUVSJ-WHFBIAKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

beta-amino acid (CHEBI:15616 )
diamino acid (CHEBI:15616 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0012115)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	126 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-3.5	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.61 m³·mol⁻¹	ChemAxon
Polarizability	15.58 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

HMDB0012115

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028779

KNApSAcK ID

Not Available

Chemspider ID

388540

KEGG Compound ID

C01186

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439430

PDB ID

Not Available

ChEBI ID

15616

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3S,5S)-3,5-Diaminohexanoate (CFc000007674)

MOL for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

3D MOL for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

3D SDF for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

3D-SDF for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

PDB for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

3D PDB for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

SMILES for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

INCHI for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

Structure for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)

3D Structure for CFc000007674 ((3S,5S)-3,5-Diaminohexanoate)