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- ChemComp-1QW: (2R)-2,3-dihydroxypropyl dodecanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 1QW
NameName: (2R)-2,3-dihydroxypropyl dodecanoate / Synonyms: 1-Lauroyl-rac-glycerol

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Chemical information

Composition
Formula: C15H30O4 / Number of atoms: 49 / Formula weight: 274.396 / Formal charge: 0
Others

4ke6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1QW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KE6
History
Create componentMay 1, 2013
Initial releaseSep 18, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / NMRShiftDB / Nikkaji / PubChem / SwissLipids / ZINC / 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 12.01O=C(OCC(O)CO)CCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCC(=O)OC[C@H](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OC[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1

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InChIKey

InChI 1.03ARIWANIATODDMH-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2,3-dihydroxypropyl dodecanoate
OpenEye OEToolkits 1.7.6[(2R)-2,3-bis(oxidanyl)propyl] dodecanoate

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PDB entries

Showing all 3 items

PDB-4ke6:
Crystal structure D196N mutant of Monoglyceride lipase from Bacillus sp. H257 in complex with 1-rac-lauroyl glycerol

PDB-6ftb:
Staphylococcus aureus monofunctional glycosyltransferase in complex with moenomycin

PDB-7br3:
Crystal structure of the protein 1

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