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- ChemComp-LPP: 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LPP
NameName: 2-(hexadecanoyloxy)-1-[(phosphonooxy)methyl]ethyl hexadecanoate
Synonyms: 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G-DIPALMITOYL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN-PHOSPHATIDIC ACID;
Commentphospholipid*YM

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Chemical information

Composition
Formula: C35H69O8P / Number of atoms: 113 / Formula weight: 648.891 / Formal charge: 0
Others

1hg4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LPP / Model coordinates PDB-ID: 1HG4
History
Create componentDec 14, 2000
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=P(O)(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1

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InChIKey

InChI 1.03PORPENFLTBBHSG-MGBGTMOVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-(phosphonooxy)propane-1,2-diyl dihexadecanoate
OpenEye OEToolkits 1.5.0[(2R)-2-hexadecanoyloxy-3-phosphonooxy-propyl] hexadecanoate

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