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- ChemComp-PXS: (2S)-propane-1,2-diyl dihexadecanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: PXS
NameName: (2S)-propane-1,2-diyl dihexadecanoate

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Chemical information

Composition
Formula: C35H68O4 / Number of atoms: 107 / Formula weight: 552.912 / Formal charge: 0
Others

3a79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PXS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A79
History
Create componentSep 25, 2009
Modify descriptorJun 4, 2011
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 11.02O=C(OC(C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CACTVS 3.352CCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.352CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C35H68O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(36)38-32-33(3)39-35(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-32H2,1-3H3/t33-/m0/s1

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InChIKey

InChI 1.03UWTZRBLIYNMYTC-XIFFEERXSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2S)-propane-1,2-diyl dihexadecanoate
OpenEye OEToolkits 1.6.1[(2S)-2-hexadecanoyloxypropyl] hexadecanoate

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PDB entries

Showing all 3 items

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