Obsolete: UCD
概要
表記: | (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DIHYDROXY-5 ,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID |
別名: | 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-ACETYL-D-GALACTOSAMINE UNSATURATED CHONDROITIN DISACCHARIDE |
組成式: | C14 H21 N O11 |
電荷: | 0 |
化学式量: | 379.317 Da |
分子種別: | saccharide |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | 2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose |
OpenEye OEToolkits | 1.5.0 | (4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid |
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 | 10.04 | O=C(O)C=2OC(OC1C(O)C(OC(O)C1NC(=O)C)CO)C(O)C(O)C=2 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O |
SMILES | CACTVS | 3.341 | CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O[CH]2OC(=C[CH](O)[CH]2O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C=C(O2)C(=O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1 |
InChIKey | InChI | 1.03 | DLGJWSVWTWEWBJ-MUODBDBBSA-N |