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- ChemComp-AGA: (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AGA
NameName: (1S)-2-{[{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(pentanoyloxy)methyl]ethyl octanoate
Synonyms: PHOSPHATIDYL GLYCEROL

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Chemical information

Composition
Formula: C19H36O10P / Number of atoms: 66 / Formula weight: 455.457 / Formal charge: -1
Others

1q16

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AGA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1Q16
History
Create componentAug 21, 2003
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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)CCCC)CCCCCCC
CACTVS 3.385CCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P]([O-])(=O)OC[CH](O)CO
OpenEye OEToolkits 1.7.5CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)([O-])OCC(CO)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.7.5CCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)([O-])OC[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1

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InChIKey

InChI 1.03UQSXQYRZHMGKIE-DLBZAZTESA-M

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SYSTEMATIC NAME

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

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