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- ChemComp-SGF: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-ga... -

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Basic information

EntryDatabase: PDB chemical components / ID: SGF
NameName: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside
Synonyms: Sphingosine-1-galactoside-3-sulfate

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Chemical information

Composition
Formula: C24H47NO10S / Number of atoms: 83 / Formula weight: 541.696 / Formal charge: 0
Others

4elm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SGF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ELM
History
Create componentMay 11, 2012
Initial releaseFeb 1, 2013
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 12.01O=S(=O)(O)OC1C(O)C(OC(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)N)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O

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InChI

InChI 1.03InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1

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InChIKey

InChI 1.03BXSULSOCJNTUJS-YTBMLWRQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside
OpenEye OEToolkits 1.7.6[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-azanyl-3-oxidanyl-octadec-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate

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PDB entries

Showing all 2 items

PDB-4elm:
Crystal structure of the mouse CD1d-lysosulfatide-Hy19.3 TCR complex

PDB-8gle:
Crystal Structure of Human CD1b in Complex with Lysosulfatide

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