Showing Compound Isodesmosine (FDB000467)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:35 UTC

Update date

2019-11-26 02:54:51 UTC

Primary ID

FDB000467

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isodesmosine

Description

Degradation production of Elastin which, together with Desmosine BDC57-J, is believed to be responsible for cross-linking the polypeptide chains of Elastin to form insoluble elastic fibres 2-(4-Amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium. A rare amino acid found in elastin, formed by condensation of four molecules of lysine into a pyridinium ring.; Isodesmosine is a lysine derivative found in elastin.

CAS Number

991-01-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(4-amino-4-Carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)-pyridinium	HMDB
2-(4-amino-4-Carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium	ChEBI
2-(4-Amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium, 9CI	db_source
2-amino-6-[3,5-Bis(3-amino-4-hydroxy-4-oxobutyl)-2-(4-amino-5-hydroxy-5-oxopentyl)pyridin-1-ium-1-yl]hexanoate	Generator
2-amino-6-[3,5-Bis(3-amino-4-hydroxy-4-oxobutyl)-2-(4-amino-5-hydroxy-5-oxopentyl)pyridin-1-ium-1-yl]hexanoic acid	ChEBI
Ide	ChEBI
Iso-desmosin	biospider

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	-4.2	ALOGPS
logP	-14	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.04	ChemAxon
pKa (Strongest Basic)	10.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	259.99 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	144.19 m³·mol⁻¹	ChemAxon
Polarizability	56.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C24H39N5O8

IUPAC name

3,5-bis(3-amino-3-carboxypropyl)-2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxylatopentyl)pyridin-1-ium

InChI Identifier

InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)

InChI Key

RGXCTRIQQODGIZ-UHFFFAOYSA-N

Isomeric SMILES

NC(CCCC1=[N+](CCCCC(N)C([O-])=O)C=C(CCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O

Average Molecular Weight

525.5952

Monoisotopic Molecular Weight

525.279863249

Classification

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Aralkylamine
Pyridine
Pyridinium
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid salt
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic salt
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic zwitterion
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 54.84%; H 7.48%; N 13.32%; O 24.35%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

Not Available

External Links

ChemSpider ID

13214

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13811

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00739

CRC / DFC (Dictionary of Food Compounds) ID

BCR14-K:BCR14-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Isodesmosine

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Isodesmosine (FDB000467)

Structure for FDB000467 (Isodesmosine)