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- ChemComp-P3A: PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL -

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Basic information

EntryDatabase: PDB chemical components / ID: P3A
NameName: phosphatidylglycerol-phosphoglycerol
Commentphospholipid*YM

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Chemical information

Composition
Formula: C41H78O15P2 / Number of atoms: 136 / Formula weight: 872.997 / Formal charge: -2
Others

1zdu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ZDU
History
Create componentApr 25, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
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)COP([O-])(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC
OpenEye OEToolkits 1.7.5CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(CO)O)O)OC(=O)CCCCCCCC=CCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.7.5CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O)OC(=O)CCCCCCC/C=C\CCCCCC

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InChI

InChI 1.03InChI=1S/C41H80O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)51-35-39(56-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-55-58(49,50)54-34-38(44)33-53-57(47,48)52-32-37(43)31-42/h14,16,37-39,42-44H,3-13,15,17-36H2,1-2H3,(H,47,48)(H,49,50)/p-2/b16-14-/t37-,38+,39+/m0/s1

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InChIKey

InChI 1.03LXWNXFZWWXODAH-XOLIOQKMSA-L

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2,3-dihydroxypropyl (2R,8R)-8-[(9Z)-hexadec-9-enoyloxy]-2-hydroxy-5,5-dioxido-11-oxo-4,6,10-trioxa-5-phosphahexacos-1-yl phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxy-2-hydroxy-propyl] [(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] phosphate

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PDB entries

Showing all 7 items

1zdu

4bjy

4bjz

4bk1

4bk2

4bk3

6v4a

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