Methylcobalamin
Basic information
- CAS
140224-22-2- Standard SMILES
C/C1=C2N=C(/C=C3N=C(/C(C)=C4\[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)([O-])OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C\3CCC(N)=O)C(C)(C)C/2CCC(N)=O.[CH3-].[Co+3]- InChIKey
ZFLASALABLFSNM-UHFFFAOYSA-L- Molecular formula
- C63H91CoN13O14P
- Average molar mass
- 1,344.4 g/mol
- Monoisotopic mass
- 1,343.5878
Overview
See also: Methylcobalamin (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- Methylcobalamin
- IUPAC
- carbanide;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z,15Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate
Names & synonyms
C63H91CoN13O14PmethylcobalaminMecobalamincarbanide;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z,15Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphateMethylcobalamin hydrate13422-55-4HMS5084I07
Database identifiers
- CAS
140224-22-2- PubChem CID
- 73995014
Properties
Computed structural properties
- Topological polar surface area
- 452 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 26
- Heavy atoms
- 92
- Formal charge
- 0
- Complexity
- 3,150
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Related reactions
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Compound notes
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