RJA
Summary
| Name: | Ratjadone A, bound form |
| Formula: | C28 H44 O6 |
| Formal charge: | 0 |
| Formula weight: | 476.645 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol |
| OpenEye OEToolkits | 1.7.6 | (5R,6E,8Z,10R,12E,14E,16R)-8,10,12-trimethyl-16-[(2R,4R,5S,6S)-5-methyl-4-oxidanyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,16-bis(oxidanyl)hexadeca-6,8,12,14-tetraenoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCC(O)/C=C/C(=C\C(C)CC(=C\C=C\C(O)C1OC(/C=C/C)C(C(O)C1)C)\C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | SSWVBXXPYARFKL-PUAIALDQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C\C=C\[C@@H]1O[C@H](C[C@@H](O)[C@@H]1C)[C@H](O)/C=C/C=C(C)/C[C@@H](C)/C=C(C)\C=C\[C@H](O)CCCC(O)=O |
| SMILES | CACTVS | 3.370 | CC=C[CH]1O[CH](C[CH](O)[CH]1C)[CH](O)C=CC=C(C)C[CH](C)C=C(C)C=C[CH](O)CCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C=C/[C@H]1[C@H]([C@@H](C[C@@H](O1)[C@@H](/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@@H](CCCC(=O)O)O)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=CC1C(C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CCCC(=O)O)O)O)O)C |
