AB0
Summary
| Name: | 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID |
| Synonyms: | CIGUATOXIN ABC RING FRAGMENT |
| Formula: | C16 H24 O8 |
| Formal charge: | 0 |
| Formula weight: | 344.357 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC |
| SMILES_CANONICAL | CACTVS | 3.341 | COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(O)=O |
| SMILES | CACTVS | 3.341 | COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | BUTGPEQQPCQQSZ-RQHZCWAZSA-N |
