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- ChemComp-PA8: 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: PA8
NameName: 1,2-dioctanoyl-sn-glycero-3-phosphate

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Chemical information

Composition
Formula: C19H36O8P / Number of atoms: 64 / Formula weight: 423.458 / Formal charge: -1
Others

1u4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PA8 / Model coordinates PDB-ID: 1U4T
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=P([O-])(O)OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC
CACTVS 3.341CCCCCCCC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCC

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/p-1/t17-/m1/s1

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InChIKey

InChI 1.03XYSBQYUENLDGMI-QGZVFWFLSA-M

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SYSTEMATIC NAME

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

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