Sulfitocobalamin
Basic information
- CAS
15671-27-9- Standard SMILES
C/C1=C2N=C(/C=C3N=C(/C(C)=C4\[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)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.O=S([O-])O.[Co+3]- InChIKey
IUJJHFFFUXMHFY-UHFFFAOYSA-K- Molecular formula
- C62H89CoN13O17PS
- Average molar mass
- 1,410.4 g/mol
- Monoisotopic mass
- 1,409.528965
Overview
Sulfitocobalamin is a cobalt corrinoid.
Names & identifiers
- Preferred name
- Sulfitocobalamin
- IUPAC
- cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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-21-id-3-yl]propanoylamino]propan-2-yl phosphate;hydrogen sulfite
Names & synonyms
SulphitocobalaminSulfitocobalamin15671-27-9cobalaminsulfonic acidDTXSID001316610RefChem:186560DTXCID101746448239-747-4cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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-21-id-3-yl]propanoylamino]propan-2-yl phosphate;hydrogen sulfiteSulfitocobalamin Sodium SaltEINECS 239-747-4SCHEMBL29659603
Show more names
CHEBI:195378FS173315
Database identifiers
- CAS
15671-27-9- PubChem CID
- 6440950
- ChEBI
CHEBI:195378- EC Number
- 239-747-4
Properties
Computed structural properties
- Topological polar surface area
- 531 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 26
- Heavy atoms
- 95
- Formal charge
- 0
- Complexity
- 3,160
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Related reactions
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Compound notes
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