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概要配置情報関連するPDBエントリー

MQT

概要
表記:methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
別名:methyl 6-deoxy-1-seleno-beta-L-galactopyranoside
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside
組成式:C17 H22 O8
電荷:0
化学式量:354.352 Da
分子種別:D-saccharide

化合物名

プログラムバージョン表記
ACDLabs12.01methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
OpenEye OEToolkits1.7.2[(2R,3S,4S,5S,6R)-5-acetyloxy-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl] 4-methylbenzoate

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=C(OC1C(O)C(OC(OC)C1OC(=O)C)CO)c2ccc(cc2)C
InChIInChI1.03InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
InChIKeyInChI1.03IYJMKTZAMJWCQH-JLHDYFKBSA-N
SMILES_CANONICALCACTVS3.370CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
SMILESCACTVS3.370CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(C)=O
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O
SMILESOpenEye OEToolkits1.7.2Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)C)OC)CO)O

222415

件を2024-07-10に公開中

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