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- ChemComp-3TF: (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TF
NameName: (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate

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Chemical information

Composition
Formula: C43H80O10 / Number of atoms: 133 / Formula weight: 757.089 / Formal charge: 0
Others

3t1f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T1F
History
Create componentAug 2, 2011
External linksUniChem / ChemSpider / ChEBI / Metabolights / NMRShiftDB / Nikkaji / PubChem / 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(OC(=O)CCCCCCCCC\C=C/CCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCC=CCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC

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InChI

InChI 1.03InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1

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InChIKey

InChI 1.03FJAAFGBZVPKOCR-HBHGLPGMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
OpenEye OEToolkits 1.7.2[(2S)-1-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propan-2-yl] (Z)-octadec-11-enoate

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PDB entries

Showing all 2 items

PDB-3t1f:
Crystal structure of the mouse CD1d-Glc-DAG-s2 complex

PDB-3ta3:
Structure of the mouse CD1d-Glc-DAG-s2-iNKT TCR complex

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