A1ARJ
(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]
| Created: | 2024-05-13 |
| Last modified: | 2025-04-02 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 147 |
| Chiral Atom Count | 5 |
| Bond Count | 147 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate] |
| Systematic Name (OpenEye OEToolkits) | [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate |
| Formula | C45 H84 O16 P2 |
| Molecular Weight | 943.086 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
| Canonical SMILES | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b19-17-,20-18-/t37-,40-,41+,42-,43-,44+,45+/m1/s1 |
| InChIKey | InChI | 1.06 | XIBQVFRCUJZPTP-NHVDGIRCSA-N |
