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- ChemComp-LI1: 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEX... -

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Basic information

EntryDatabase: PDB chemical components / ID: LI1
NameName: 1-[2,6,10.14-tetramethyl-hexadecan-16-yl]-2-[2,10,14-trimethylhexadecan-16-yl]glycerol
Synonyms: LIPID FRAGMENT

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Chemical information

Composition
Formula: C42H86O3 / Number of atoms: 131 / Formula weight: 639.13 / Formal charge: 0
Others

1c3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LI1 / Model coordinates PDB-ID: 1C3W
History
Create componentSep 16, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04OCC(OCCC(CCCC(CCCCCCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
CACTVS 3.341CC(C)CCCCCCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C
OpenEye OEToolkits 1.5.0CC(C)CCCCCCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
OpenEye OEToolkits 1.5.0CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C

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InChI

InChI 1.03InChI=1S/C42H86O3/c1-35(2)19-13-11-10-12-14-21-37(5)23-17-28-41(9)30-32-45-42(33-43)34-44-31-29-40(8)27-18-26-39(7)25-16-24-38(6)22-15-20-36(3)4/h35-43H,10-34H2,1-9H3/t37-,38+,39?,40+,41-,42-/m1/s1

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InChIKey

InChI 1.03YERVUJAKCNBGCR-BIHSMRAKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-2-{[(3R,7R)-3,7,15-trimethylhexadecyl]oxy}propan-1-ol
OpenEye OEToolkits 1.5.0(2R)-3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol

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