A1ECV
Summary
| Name: | Chlorophyll C3 |
| Synonyms: | magnesium (E)-3-[(3R)-11,16-bis(ethenyl)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaen-22-yl]prop-2-enoate |
| Formula: | C36 H28 Mg N4 O7 |
| Formal charge: | 2 |
| Formula weight: | 652.935 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/C36H30N4O7.Mg/c1-8-18-15(3)21-12-22-16(4)20(10-11-27(41)42)32(39-22)30-31(36(45)47-7)34(43)28-17(5)23(40-33(28)30)13-25-19(9-2)29(35(44)46-6)26(38-25)14-24(18)37-21;/h8-14,31H,1-2H2,3-7H3,(H3,37,38,39,40,41,42,43,44);/q;+4/p-2/b11-10+,21-12-,22-12-,23-13-,24-14-,25-13-,26-14-,32-30-;/t31-;/m1./s1 |
| InChIKey | InChI | 1.06 | TZRDXWQHZOYPDG-VKDSHVEMSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4n5c(C=C6C(=C(C)C7=[N@+]6[Mg]58[N@]9C(=C7)C(=C(\C=C\C(O)=O)C9=C1C2=[N@@+]38)C)C=C)c(C(=O)OC)c4C=C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1C(=O)C2=C(C)C3=Cc4n5c(C=C6C(=C(C)C7=[N+]6[Mg]58[N]9C(=C7)C(=C(C=CC(O)=O)C9=C1C2=[N+]38)C)C=C)c(C(=O)OC)c4C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1/C=C/C(=O)O)c8c9[n+]7c(c6)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C(=O)OC)C(=C3C)C=C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1C=CC(=O)O)c8c9[n+]7c(c6)C(=C9C(=O)C8C(=O)OC)C)C=C)C(=O)OC)C(=C3C)C=C |
