Dehydrohistidinohydroxymerodesmosine
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Basic information
- CAS
58402-48-5- Standard SMILES
NC(CCC/C(=C(\C=NCC(O)CCC(N)C(=O)O)CCC(N)C(=O)O)n1cnc(CC(N)C(=O)O)c1)C(=O)O- InChIKey
YPPSUXDXOLEKCU-UHFFFAOYSA-N- Molecular formula
- C24H39N7O9
- Average molar mass
- 569.6 g/mol
- Monoisotopic mass
- 569.28092585
Names & identifiers
- Preferred name
- Dehydrohistidinohydroxymerodesmosine
- IUPAC
- (E)-2,10-diamino-6-[4-(2-amino-2-carboxyethyl)imidazol-1-yl]-5-[(5-amino-5-carboxy-2-hydroxypentyl)iminomethyl]undec-5-enedioic acid
- English name
- dehydrohistidinohydroxymerodesmosine
- Molecular formula
- C24H39N7O9
- Molecular weight
- 569.61
Names & synonyms
Dehydrohistidinohydroxymerodesmosine58402-48-5Dhhm-desmosine(E)-2,10-diamino-6-[4-(2-amino-2-carboxyethyl)imidazol-1-yl]-5-[(5-amino-5-carboxy-2-hydroxypentyl)iminomethyl]undec-5-enedioic acid5-Undecenedioic acid, 2,10-diamino-6-(4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl)-5-(((5-amino-5-carboxy-2-hydroxypentyl)imino)methyl)-5-Undecenedioic acid, 2,10-diamino-6-[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]-5-[[(5-amino-5-carboxy-2-hydroxypentyl)imino]methyl]- (9CI)
Database identifiers
- CAS
58402-48-5- PubChem CID
- 3037599
Properties
Computed structural propertiesFilling in
- XLogP
- -12.5
- Topological polar surface area
- 304 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 20
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 930
Physicochemical properties
- Boiling point
- 919.3 · 919.3±75.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 1.74 · 1.74±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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