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2Y5 : Summary
Code 
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2Y5
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One-letter code
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X
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Molecule name
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(2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
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Systematic names
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Formula
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C47 H84 O16 P2
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Formal charge
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0
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Molecular weight
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967.108 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
O=C(OCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCCCCCCCCCCCC |
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SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCC(=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)CCCC=CCC=CCC=CCC=CCCCCC |
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SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
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Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCC(=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)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC |
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Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCCCCCC(=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)CCCC=CCC=CCC=CCC=CCCCCC |
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IUPAC InChI | InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1 |
IUPAC InChI key | ROKMWIUSHIHOGI-BWTMTLBLSA-N |
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wwPDB Information |
Atom count
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149 (65 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2014-05-12
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Last modified at
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2020-05-26
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
