U3G
Summary
| Name: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
| Formula: | C43 H76 N O8 P |
| Formal charge: | 0 |
| Formula weight: | 766.039 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [C@H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCC\C=C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)COP(O)(=O)OCCN |
| InChI | InChI | 1.03 | InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41H,3-10,12,14-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1 |
| InChIKey | InChI | 1.03 | VFUVYNGTMNUBMF-ZRVIQYDLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC)CO[P](O)(=O)OCCN |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)OCCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN |
