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- ChemComp-PG8: 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) -

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Basic information

EntryDatabase: PDB chemical components / ID: PG8
NameName: 1,2-dioctanoyl-sn-glycero-3-[phospho-rac-(1-glycerol)

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Chemical information

Composition
Formula: C22H42O10P / Number of atoms: 75 / Formula weight: 497.537 / Formal charge: -1
Others

1tb2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PG8 / Model coordinates PDB-ID: 1TB2
History
Create componentAug 2, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OC(COP([O-])(=O)OCC(O)CO)COC(=O)CCCCCCC)CCCCCCC
CACTVS 3.341CCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO)OC(=O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO)OC(=O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H](CO)O)OC(=O)CCCCCCC

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InChI

InChI 1.03InChI=1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/p-1/t19-,20-/m1/s1

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InChIKey

InChI 1.03BQEXNLVNNRZNEI-WOJBJXKFSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2,3-bis(octanoyloxy)propyl (2R)-2,3-dihydroxypropyl phosphate
OpenEye OEToolkits 1.5.0[(2R)-2,3-dihydroxypropyl] [(2R)-2,3-di(octanoyloxy)propyl] phosphate

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