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SA0

概要
表記:2-(hydroxymethyl)phenyl beta-D-glucopyranoside
別名:Salicin
2-(hydroxymethyl)phenyl beta-D-glucoside; 2-(hydroxymethyl)phenyl D-glucoside; 2-(hydroxymethyl)phenyl glucoside
組成式:C13 H18 O7
電荷:0
化学式量:286.278 Da
分子種別:D-saccharide

化合物名

プログラムバージョン表記
ACDLabs12.012-(hydroxymethyl)phenyl beta-D-glucopyranoside
OpenEye OEToolkits1.7.2(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO
InChIInChI1.03InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKeyInChI1.03NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES_CANONICALCACTVS3.370OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.370OC[CH]1O[CH](Oc2ccccc2CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.2c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILESOpenEye OEToolkits1.7.2c1ccc(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)O

225946

件を2024-10-09に公開中

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