A1ATG
Summary
| Name: | (2S)-3-{[(R)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(2E,9E,13E)-hexadeca-2,9,13-trienoyl]oxy}propyl (4E,9E,11Z,15E)-octadeca-4,9,11,15-tetraenoate |
| Formula: | C40 H65 O10 P |
| Formal charge: | 0 |
| Formula weight: | 736.912 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-{[(R)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(2E,9E,13E)-hexadeca-2,9,13-trienoyl]oxy}propyl (4E,9E,11Z,15E)-octadeca-4,9,11,15-tetraenoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(2~{E},9~{E},13~{E})-hexadeca-2,9,13-trienoyl]oxy-propyl] (4~{E},9~{E},11~{Z},15~{E})-octadeca-4,9,11,15-tetraenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CC\C=C\CCC\C=C\C=C/CC\C=C\CC)\C=C\CCCCC\C=C\CC\C=C\CC |
| InChI | InChI | 1.06 | InChI=1S/C40H65O10P/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/h5-8,13-18,25,27,30,32,37-38,41-42H,3-4,9-12,19-24,26,28-29,31,33-36H2,1-2H3,(H,45,46)/b7-5+,8-6+,15-13-,16-14+,18-17+,27-25+,32-30+/t37-,38+/m1/s1 |
| InChIKey | InChI | 1.06 | QWNODTQZPQWNIK-WKOXGUCKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC/C=C/CC\C=C\CCCCC\C=C\C(=O)O[C@@H](COC(=O)CC/C=C/CCC\C=C\C=C/CC/C=C/CC)CO[P](O)(=O)OC[C@H](O)CO |
| SMILES | CACTVS | 3.385 | CCC=CCCC=CCCCCCC=CC(=O)O[CH](COC(=O)CCC=CCCCC=CC=CCCC=CCC)CO[P](O)(=O)OC[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC/C=C/CC/C=C/CCCCC/C=C/C(=O)O[C@@H](COC(=O)CC/C=C/CCC/C=C/C=C\CC/C=C/CC)COP(=O)(O)OC[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC=CCCC=CCCCCCC=CC(=O)OC(COC(=O)CCC=CCCCC=CC=CCCC=CCC)COP(=O)(O)OCC(CO)O |
