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- ChemComp-10M: decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: 10M
NameName: decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
Synonyms: (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-beta-D-thiomaltoside
Commentdetergent*YM

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Chemical information

Composition
Formula: C22H42O10S / Number of atoms: 75 / Formula weight: 498.628 / Formal charge: 0
Others

3c5t

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 10M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C5T
History
Create componentFeb 7, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 3, 2021
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 10.04S(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
CACTVS 3.341CCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0CCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-33-22-19(29)17(27)20(14(12-24)31-22)32-21-18(28)16(26)15(25)13(11-23)30-21/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1

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InChIKey

InChI 1.03YZNNXXWNKQOETJ-HYLFJBCQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-decylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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