O1U
Summary
| Name: | (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one |
| Synonyms: | mytiloxanthin |
| Formula: | C40 H54 O4 |
| Formal charge: | 0 |
| Formula weight: | 598.854 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1 |
| InChIKey | InChI | 1.06 | WSLGBPCJDUQFND-BBPSKTQQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C#CC2=C(C)C[C@@H](O)CC2(C)C |
| SMILES | CACTVS | 3.385 | CC(=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)[C]1(C)C[CH](O)CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH](O)CC2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C2(CC(CC2(C)C)O)C)O)C)C |
