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BHE

Summary
Name:octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
Synonyms:H-antigen acceptor
alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH2)7CH3
Formula:C20 H38 O10
Formal charge:0
Formula weight:438.51 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
OpenEye OEToolkits1.5.0(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxy-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(CCCCCCCC)C2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO
SMILES_CANONICALCACTVS3.341CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O
SMILESCACTVS3.341CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O
InChIInChI1.03InChI=1S/C20H38O10/c1-3-4-5-6-7-8-9-27-20-18(16(25)14(23)12(10-21)29-20)30-19-17(26)15(24)13(22)11(2)28-19/h11-26H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20+/m0/s1
InChIKeyInChI1.03GTTDTLMUWQMDNA-ARNYJBIMSA-N

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PDB entries from 2024-05-01

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