A1JWG
Summary
| Name: | Chlorophyllide a |
| Formula: | C35 H34 Mg N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 614.973 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/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+4/p-2/t17-,21-,31+;/m0./s1 |
| InChIKey | InChI | 1.06 | LRLVQWDKYFMPKX-NYABAGMLSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(C)C2=[N@@+]3C1=Cc4n5c6C(=C7[C@@H](CCC(O)=O)[C@H](C)C8=[N@@+]7[Mg]35[N@@]9C(=C8)C(=C(C=C)C9=C2)C)[C@@H](C(=O)OC)C(=O)c6c4C |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7[CH](CCC(O)=O)[CH](C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C2)C)[CH](C(=O)OC)C(=O)c6c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)[C@H]([C@@H]9CCC(=O)O)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)O)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C |
