A1A8I
(2R)-1-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,13E)-icosa-5,8,11,13-tetraenoate
| Created: | 2024-09-20 |
| Last modified: | 2025-04-02 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 154 |
| Chiral Atom Count | 5 |
| Bond Count | 154 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (2R)-1-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,13E)-icosa-5,8,11,13-tetraenoate |
| Systematic Name (OpenEye OEToolkits) | [(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{E},11~{E},13~{E})-icosa-5,8,11,13-tetraenoate |
| Formula | C47 H85 O19 P3 |
| Molecular Weight | 1,047.088 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OP(=O)(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C\C\C=C\C\C=C\C=C\CCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CC=CCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCC=CCC=CCC=CC=CCCCCCC |
| Canonical SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C=C/CCCCCC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C/CC=CC/C=C/C=C/CCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-47-43(51)45(64-67(53,54)55)42(50)46(44(47)52)65-68(56,57)58/h13,15,17,19,22,24,28,30,39,42-47,50-52H,3-12,14,16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b15-13+,19-17+,24-22?,30-28+/t39-,42-,43-,44-,45-,46+,47-/m1/s1 |
| InChIKey | InChI | 1.06 | LNUAYACWRWQKIB-QHILECHRSA-N |
