Cysteinylcobalamin
Basic information
- CAS
60659-91-8- 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.NC(C[S-])C(=O)O.[Co+3]- InChIKey
WRRSSUKQMMVXTQ-UHFFFAOYSA-K- Molecular formula
- C65H94CoN14O16PS
- Average molar mass
- 1,449.5 g/mol
- Monoisotopic mass
- 1,448.57625
Overview
a sulfur-containing cobalamin; structure given in first source
Names & identifiers
- Preferred name
- Cysteinylcobalamin
- IUPAC
- 2-amino-3-hydroxy-3-oxopropane-1-thiolate;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
- English name
- cysteinylcobalamin
- Molecular formula
- C65H94CoN14O16PS
- Molecular weight
- 1449.498021
Names & synonyms
Cysteinylcobalamin60659-91-8Cobinamide, Co-(L-cysteine-S) deriv., dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazoleRefChem:1302402-amino-3-hydroxy-3-oxopropane-1-thiolate;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
Database identifiers
- CAS
60659-91-8- PubChem CID
- 6443569
Properties
Computed structural properties
- Topological polar surface area
- 516 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 28
- Heavy atoms
- 98
- Formal charge
- 0
- Complexity
- 3,210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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