LM8
Summary
| Name: | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid |
| Synonyms: | (5Z,8Z,11Z,14Z)-13S-methyl-5,8,11,14-eicosatetraenoic acid |
| Formula: | C21 H34 O2 |
| Formal charge: | 0 |
| Formula weight: | 318.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid |
| OpenEye OEToolkits | 1.7.6 | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC\C=C/C\C=C/C\C=C/C(\C=C/CCCCC)C |
| InChI | InChI | 1.03 | InChI=1S/C21H34O2/c1-3-4-5-11-14-17-20(2)18-15-12-9-7-6-8-10-13-16-19-21(22)23/h7-10,14-15,17-18,20H,3-6,11-13,16,19H2,1-2H3,(H,22,23)/b9-7-,10-8-,17-14-,18-15-/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | PIZRMBAQQYSBSA-URRNNGNDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC\C=C/[C@H](C)/C=C\C\C=C/C\C=C/CCCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCC=C[CH](C)C=CCC=CCC=CCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC=CC(C)C=CCC=CCC=CCCCC(=O)O |
