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- ChemComp-MGE: (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: MGE
NameName: (1S)-2-(alpha-L-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl palmitate
Synonyms: MONOGALACTOSYL-DIACYLGLYCEROL

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Chemical information

Composition
Formula: C38H72O10 / Number of atoms: 120 / Formula weight: 688.972 / Formal charge: 0
Others

2axt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MGE / Model coordinates PDB-ID: 2AXT
History
Create componentOct 3, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / CompTox / DrugBank / PubChem / 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 10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)COC(=O)CCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)COC(=O)CCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1

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InChIKey

InChI 1.03FIJGNIAJTZSERN-DQQGJSMTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-2-(alpha-L-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl hexadecanoate
OpenEye OEToolkits 1.5.0[(2S)-1-tridecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propan-2-yl] hexadecanoate

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