I2A
Summary
| Name: | Hydroxocobalamin |
| Formula: | C62 H88 Co N13 O15 P |
| Formal charge: | 0 |
| Formula weight: | 1345.347 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C62H88N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h12,15,20-21,23,28,31,34-37,41,52-53,56-57,76,84H,13-14,16-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/b15-12+;;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 |
| InChIKey | InChI | 1.03 | SBWCGMJXGBIRKS-WOMLWXGFSA-L |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3[N@@]4[Co]|5|6(O)(|n7cn([C@H]8O[C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11N|5=C([C@@H](CCC(N)=O)C%11(C)C)C(=C24)C)[C@@H](\C=C\C(N)=O)[C@](C)(CC(N)=O)C%10=C(C)C%12=N|6[C@]3(C)[C@@](C)(CC(N)=O)[C@@H]%12CCC(N)=O |
| SMILES | CACTVS | 3.370 | C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3[N]4[Co]|5|6(O)(|n7cn([CH]8O[CH](CO)[CH](O[P](O)(=O)O1)[CH]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11N|5=C([CH](CCC(N)=O)C%11(C)C)C(=C24)C)[CH](C=CC(N)=O)[C](C)(CC(N)=O)C%10=C(C)C%12=N|6[C]3(C)[C](C)(CC(N)=O)[CH]%12CCC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7[C@@H]8[C@@H]([C@](C7=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6[C@@]8([C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]1/C=C/C(=O)N)(C)CC(=O)N)C([C@@H]9CCC(=O)N)(C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]1[C@H](O[C@H]3[C@@H]1O)CO)O)C)C)CC(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7C8C(C(C7=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6C8(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1C=CC(=O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)(CCC(=O)NCC(OP(=O)(OC1C(OC3C1O)CO)O)C)C)CC(=O)N)O |
