| Properties | Image |
|---|
| MNX_ID | MNXM1584930 |
 |
| reference | keggD:D03725 |
| formula | C44H64N2O23 |
| global charge | 0 |
| mol weight | 988.987 |
| InChIKey | JMBRWJAVUIITGV-LNNMZZBZSA-N |
| InChI | InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1 |
| SMILES | COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1 |
 |
| SMILES (mnx) | [C@@H:45]([C@H:46]([C:48]([OH:53])=[O:54])[OH:50])([C:47]([OH:51])=[O:52])[OH:49].[C@@H:55]([C@H:56]([C:58]([OH:63])=[O:64])[OH:60])([C:57]([OH:61])=[O:62])[OH:59].[CH3:1][N:19]1[CH2:8][CH2:7][C@@:18]23[C@H:11]4[CH2:4][CH2:5][C:13](=[O:20])[C@@H:17]2[O:22][c:16]2[c:14]([O:21][CH3:2])[cH:6][cH:3][c:10]([c:15]23)[CH2:9][C@H:12]41.[CH3:23][N:41]1[CH2:30][CH2:29][C@@:40]23[C@H:33]4[CH2:26][CH2:27][C:35](=[O:42])[C@@H:39]2[O:44][c:38]2[c:36]([O:43][CH3:24])[cH:28][cH:25][c:32]([c:37]23)[CH2:31][C@H:34]41.[H][O:65][H].[H][O:66][H].[H][O:67][H].[H][O:68][H].[H][O:69][H] |
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