A1BXT
Summary
| Name: | (2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(10E)-hexadec-10-enoyl]oxy}propyl (9E,14E)-octadeca-9,14-dienoate |
| Formula: | C40 H73 O10 P |
| Formal charge: | 0 |
| Formula weight: | 744.975 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-3-{[(S)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(10E)-hexadec-10-enoyl]oxy}propyl (9E,14E)-octadeca-9,14-dienoate |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(~{E})-hexadec-10-enoyl]oxy-propyl] (9~{E},14~{E})-octadeca-9,14-dienoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC\C=C\CCC\C=C\CCC)CCCCCCCC\C=C\CCCCC |
| InChI | InChI | 1.06 | InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h7,9,12,14,17-18,37-38,41-42H,3-6,8,10-11,13,15-16,19-36H2,1-2H3,(H,45,46)/b9-7+,14-12+,18-17+/t37-,38-/m1/s1 |
| InChIKey | InChI | 1.06 | UAKNDDGOSJFMJQ-JMBLMXHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC\C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCC/C=C/CCC)CO[P](O)(=O)OC[C@H](O)CO |
| SMILES | CACTVS | 3.385 | CCCCCC=CCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCC=CCCC)CO[P](O)(=O)OC[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCCC/C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCC/C=C/CCC)COP(=O)(O)OC[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC=CCCC)COP(=O)(O)OCC(CO)O |
