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- ChemComp-1L2: (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1L2
NameName: (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms: 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol

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Chemical information

Composition
Formula: C45H80O10 / Number of atoms: 135 / Formula weight: 781.111 / Formal charge: 0
Others

3ilp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1L2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ILP
History
Create componentAug 10, 2009
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 11.02O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCC\C=C/C\C=C/CCCCC
CACTVS 3.352CCCCCCCCC=CCCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)COC(=O)CCCCCCCC=CCC=CCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCCCCC

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SMILES CANONICAL

CACTVS 3.352CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C/C=C\CCCCC
OpenEye OEToolkits 1.7.0CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

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InChI

InChI 1.03InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38-39,42-46,49-51H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-/t38-,39-,42+,43+,44-,45+/m1/s1

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InChIKey

InChI 1.03WSLQQXBIZJMBGG-JQWDYJJRSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
OpenEye OEToolkits 1.6.1[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propyl] (9Z,12Z)-octadeca-9,12-dienoate

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PDB entries

Showing all 1 items

PDB-3ilp:
Structure of mCD1d with bound glycolipid BbGL-2f from Borrelia burgdorferi

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