Home > Compound List > Compound details
11003-57-9 molecular structure
click picture or here to close

3,5-bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium

ChemBase ID: 105567
Molecular Formular: C24H40N5O8+
Molecular Mass: 526.6031
Monoisotopic Mass: 526.28768827
SMILES and InChIs

SMILES:
N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(=O)O)c(CCC[C@H](N)C(=O)O)c(CC[C@H](N)C(=O)O)c1)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)CCc1c[n+](CCCC[C@@H](C(=O)O)N)cc(c1CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1
InChIKey:
VEVRNHHLCPGNDU-MUGJNUQGSA-O

Cite this record

CBID:105567 http://www.chembase.cn/molecule-105567.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium
IUPAC Traditional name
Des
Synonyms
DESMOSINE
4-[(4S)-4-Amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridinium
CAS Number
11003-57-9
PubChem SID
162093629
PubChem CID
15942890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15942890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0354433  H Acceptors 12 
H Donor LogD (pH = 5.5) -13.231828 
LogD (pH = 7.4) -13.243819  Log P -13.23201 
Molar Refractivity 133.5261 cm3 Polarizability 52.80016 Å3
Polar Surface Area 257.16 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C, Desiccate expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02191378 external link
From Bovine Neck Ligament
Purity: 99% by amino acid analysis
Crystalline powder.
Hygroscopic.
Toronto Research Chemicals - D296845 external link
A component of elastin. It can be measured in all body fluids as biomarkers for in vivo degradation of matrix tissue elastin in man and animals.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sato, F., et al.: Clin. Biochem., 39, 746 (2006)
  • • Koenders, M., et al.: J. Pathol., 218, 446 (2006)
  • • Ma, S. et al.: J. Chrom. Anal. Tech. Biomed. Life Sci., 879, 1893 (2006)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle