BHE

octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside

Created:	2008-01-04
Last modified:	2020-06-05

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14 entries where BHE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	10
Bond Count	69
Aromatic Bond Count	0

2D diagram of BHE

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Chemical Component 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
Systematic Name (OpenEye OEToolkits)	(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
Formula	C₂₀ H₃₈ O₁₀
Molecular Weight	438.51
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(CCCCCCCC)C2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO
SMILES	CACTVS	3.341	CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O
Canonical SMILES	CACTVS	3.341	CCCCCCCCO[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
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCO[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
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	GTTDTLMUWQMDNA-ARNYJBIMSA-N

Related Resource References

Resource Name	Reference
PubChem	49866702

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