NGB

4-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside

Created: 2013-08-13
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count10
Bond Count59
Aromatic Bond Count6
2D diagram of NGB
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Chemical Component Summary

Name4-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
SynonymsP-NITROPHENYL-GENTIOBIOSIDE
Systematic Name (OpenEye OEToolkits)(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
FormulaC18 H25 N O13
Molecular Weight463.39
TypeD-SACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-][N+](=O)c3ccc(OC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)cc3
SMILESCACTVS3.385OC[CH]1O[CH](OC[CH]2O[CH](Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyInChI1.03 ISCYUJSLZREARS-NNUBVHJDSA-N

Related Resource References

Resource NameReference
PubChem 11488062