A1D7P
Summary
| Name: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid |
| Synonyms: | leukotriene E4 |
| Formula: | C23 H37 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 439.609 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | OTZRAYGBFWZKMX-FRFVZSDQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(O)=O)[CH](O)CCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N |
