Cobinamide dihydrate
Basic information
- CAS
13497-85-3- Standard SMILES
C/C1=C2N=C(/C=C3N=C(/C(C)=C4\[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C\3(C)C)C(CCC(N)=O)C/2(C)CC(N)=O.[Co+3]- InChIKey
FEESAGIUMZGLMF-UHFFFAOYSA-M- Molecular formula
- C48H72CoN11O8+2
- Average molar mass
- 990.1 g/mol
- Monoisotopic mass
- 989.489727
Overview
Cobinamide is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Cobinamide dihydrate
- IUPAC
- cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide
Names & synonyms
Cobinamide dihydrateDiaquocobinamide13497-85-3UNII-HP8A6YZX4SSCHEMBL29427336Q2981150cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide
Database identifiers
- CAS
13497-85-3- PubChem CID
- 5486709
Properties
Computed structural properties
- Topological polar surface area
- 346 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 20
- Heavy atoms
- 68
- Formal charge
- 2
- Complexity
- 2,310
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Related reactions
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Compound notes
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