XL0
Summary
| Name: | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate |
| Formula: | C40 H75 O10 P |
| Formal charge: | 0 |
| Formula weight: | 746.991 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-[(~{Z})-hexadec-9-enoyl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C=C\CCCCCC)CCCCCCC/C=C\CCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1 |
| InChIKey | InChI | 1.06 | VCYYBLIRAQBPTM-CTDKCSBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)CO[P](O)(=O)OC[C@H](O)CO |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCC)CO[P](O)(=O)OC[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(CO)O |
