GBH

2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid

Created: 2011-10-20
Last modified:  2020-07-17

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count5
Bond Count55
Aromatic Bond Count0
2D diagram of GBH
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Chemical Component Summary

Name2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid
Synonyms2-{4-[2-(beta-D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid; 2-{4-[2-(D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid; 2-{4-[2-(glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid
Systematic Name (OpenEye OEToolkits)2-[4-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
FormulaC14 H28 N2 O9 S
Molecular Weight400.445
TypeD-SACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(O)CCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2
SMILESCACTVS3.370OC[CH]1O[CH](OCCN2CCN(CC2)CC[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.2C1CN(CCN1CCOC2C(C(C(C(O2)CO)O)O)O)CCS(=O)(=O)O
Canonical SMILESCACTVS3.370 OC[C@H]1O[C@@H](OCCN2CCN(CC2)CC[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.7.2 C1CN(CCN1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCS(=O)(=O)O
InChIInChI1.03 InChI=1S/C14H28N2O9S/c17-9-10-11(18)12(19)13(20)14(25-10)24-7-5-15-1-3-16(4-2-15)6-8-26(21,22)23/h10-14,17-20H,1-9H2,(H,21,22,23)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyInChI1.03 RRNQQJMHWBFGHX-RKQHYHRCSA-N

Related Resource References

Resource NameReference
PubChem 57339426