A1LZP
Summary
| Name: | Trans-Geranyl Bacteriopheophytin B |
| Formula: | C55 H72 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 885.183 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 | 1.06 | InChI=1S/C55H72N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,19,25,27-30,32,34-35,40,51,57,59H,14-18,20-24,26H2,1-12H3/b31-19+,33-25-,39-13+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t32-,34?,35?,40?,51-/m1/s1 |
| InChIKey | InChI | 1.06 | GITBURVOIOOMIM-KBVICSHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C@H]4CCC(=O)OC/C=C(/C)CCC[C@H](C)CC\C=C(/C)CCCC(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)C(=CC)[CH]6C)c(C(C)=O)c5C)[CH](C)[CH]4CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C\1/c2/cc\3/c(c4c([nH]3)c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C)C(=O)C)C)/C(C5CCC(=O)OC/C=C(/C)\CCC[C@H](C)CC/C=C(\C)/CCCC(C)C)C)[C@H](C4=O)C(=O)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=C1c2cc3c(c4c([nH]3)c(c5nc(cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C)C(C4=O)C(=O)OC)C |
