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GBE

Summary
Name:3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
Formula:C15 H30 N2 O9 S
Formal charge:0
Formula weight:414.472 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
OpenEye OEToolkits1.7.23-[4-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]piperazin-1-yl]propane-1-sulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2
InChIInChI1.03InChI=1S/C15H30N2O9S/c18-10-11-12(19)13(20)14(21)15(26-11)25-8-7-17-5-3-16(4-6-17)2-1-9-27(22,23)24/h11-15,18-21H,1-10H2,(H,22,23,24)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyInChI1.03DAJNLGJHGLHERP-UXXRCYHCSA-N
SMILES_CANONICALCACTVS3.370OC[C@H]1O[C@@H](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.370OC[CH]1O[CH](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.2C1CN(CCN1CCCS(=O)(=O)O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILESOpenEye OEToolkits1.7.2C1CN(CCN1CCCS(=O)(=O)O)CCOC2C(C(C(C(O2)CO)O)O)O

223166

數據於2024-07-31公開中

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