Dehydromerodesmosine

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Basic information

CAS: 51299-87-7
Standard SMILES: N[C@@H](CCC/C=C(\C=NCCCC[C@H](N)C(=O)O)CC[C@H](N)C(=O)O)C(=O)O
InChIKey: RAKJCJBMSAWCNW-VHWCMFIKSA-N
Molecular formula: C18H32N4O6
Average molar mass: 400.5 g/mol
Monoisotopic mass: 400.23218475

Names & identifiers

Preferred name: Dehydromerodesmosine
IUPAC: (Z,2S,10S)-2,10-diamino-5-[[(5S)-5-amino-5-carboxypentyl]iminomethyl]undec-5-enedioic acid

Names & synonyms

51299-87-7Dehydromerodesmosine(Z,2S,10S)-2,10-diamino-5-[[(5S)-5-amino-5-carboxypentyl]iminomethyl]undec-5-enedioic acid5-Undecenedioic acid, 2,10-diamino-5-(((5-amino-5-carboxypentyl)imino)methyl)-, (2S-(2S*,5(S*),10S*))-5-Undecenedioic acid, 2,10-diamino-5-(((5-amino-5-carboxypentyl)imino)methyl)-, (2S-(2R*,5(R*),10R*))-

Database identifiers

CAS: 51299-87-7
PubChem CID: 6443540

Properties

Computed structural properties

XLogP: -7.8
Topological polar surface area: 202 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 10
Rotatable bonds: 16
Heavy atoms: 28
Formal charge: 0
Complexity: 564

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Compound notes

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