Showing Metabocard for adenosylcob(III)alamin 5'-phosphate (BASm0003992)
| Common Name | Adenosylcob(iii)alamin 5'-phosphate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C72H99CoN18O20P2 |
| Average Mass | 1657.57200 |
| Monoisotopic Mass | 1656.61012 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CC1=C2N3[C@@H]4[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@H](O[C@@H]2COP(=O)([O-])[O-])n2c[n+](c5cc(C)c(C)cc52)[Co-3]325(C[C@H]3O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)C(C)(C)C3=CC1=[N+]2C(=C(C)C2=[N+]5[C@]4(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O |
| InChI Identifier | InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 |
| InChI Key | ZKESCEDFYCGFMC-OUCXYWSSSA-J |
| CHEBI ID | CHEBI:60493 |
| MiMeDB ID | MMDBc0055683 |
| State | Expected Solid |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | Not Available |
| Polarizability | Not Available |