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06O : Summary
Code ![](/pdbe/static/images/help.png)
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06O
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C59 H109 O14 P
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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1073.462 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CCCCCCC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCC=CC=CCCCCCC |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C59H109O14P/c1-4-7-10-13-16-19-22-25-26-29-32-34-37-40-43-46-52(61)71-50(48-69-51(60)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-70-74(67,68)73-59-57(66)55(64)54(63)56(65)58(59)72-53(62)47-44-41-38-35-31-28-24-21-18-15-12-9-6-3/h19,22,25-26,50,54-59,63-66H,4-18,20-21,23-24,27-49H2,1-3H3,(H,67,68)/b22-19-,26-25-/t50-,54+,55+,56-,57-,58-,59+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LFLYMSDVBHTFNN-ZDYRQTLBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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183 (74 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-01-19
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Last modified at ![](/pdbe/static/images/help.png)
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2022-04-22
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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