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- ChemComp-J40: [(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-pho... -

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Basic information

EntryDatabase: PDB chemical components / ID: J40
NameName: [(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate

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Chemical information

Composition
Formula: C39H68O16P2 / Number of atoms: 125 / Formula weight: 854.895 / Formal charge: 0
Others

7e2x

Type: non-polymer / PDB classification: HETAIN / Three letter code: J40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E2X
History
Create componentApr 2, 2021
Initial releaseApr 14, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCCCCCCCCCC(=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=CC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC(=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/C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=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)CCC/C=C/C/C=C/CC=CCC=CC

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InChI

InChI 1.03InChI=1S/C39H68O16P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)53-31(29-51-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)38(35(43)37(39)45)54-56(46,47)48/h3,5,9,11,15-16,20,22,31,34-39,42-45H,4,6-8,10,12-14,17-19,21,23-30H2,1-2H3,(H,49,50)(H2,46,47,48)/b5-3?,11-9?,16-15+,22-20+/t31-,34-,35+,36-,37-,38+,39+/m1/s1

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InChIKey

InChI 1.03KFDYJTVTHSTWNE-UDQXHECVSA-N

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