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

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Basic information

EntryDatabase: PDB chemical components / ID: PGT
NameName: (1S)-2-{[{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl stearate
Synonyms: PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT)
Commentphospholipid*YM

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Chemical information

Composition
Formula: C40H79O10P / Number of atoms: 130 / Formula weight: 751.023 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PGT
History
Create componentJul 6, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC(O)CO)O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OC[C@H](O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m1/s1

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InChIKey

InChI 1.03KBPVYRBBONZJHF-AMAPPZPBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl octadecanoate
OpenEye OEToolkits 1.5.0[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate

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