Obsolete: DR3
概要
表記: | 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
別名: | H TYPE I TRISACCHARIDE |
組成式: | C20 H35 N O15 |
電荷: | 0 |
化学式量: | 529.49 Da |
分子種別: | saccharide |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
OpenEye OEToolkits | 1.7.6 | N-[6-(hydroxymethyl)-4-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,5-bis(oxidanyl)oxan-3-yl]ethanamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NC3C(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)C(O)C(OC3O)CO)C |
InChI | InChI | 1.03 | InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1 |
InChIKey | InChI | 1.03 | MGSDFCKWGHNUSM-QVPNGJTFSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O |
SMILES | CACTVS | 3.370 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](O)[CH](CO)O[CH](O)[CH]3NC(C)=O)[CH](O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)O)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)O)O)O)O |