| Properties | Image |
|---|
| MNX_ID | MNXM1560637 |
 |
| reference | vmhM:ksii_core2_pre1
vmhM:ksii_core2_pre1 |
| formula | C36H59N4O26 |
| global charge | -1 |
| mol weight | 963.87 |
| InChIKey | WKSNYUFLWSDNFI-MVLLLSJTSA-M |
| InChI | InChI=1S/C36H60N4O26/c1-10(45)38-19-14(48)4-36(35(57)58,66-30(19)22(50)15(49)5-41)65-29-18(8-44)61-33(21(24(29)52)40-12(3)47)63-28-17(7-43)62-34(26(54)25(28)53)64-27-16(6-42)60-32(59-9-13(37)31(55)56)20(23(27)51)39-11(2)46/h13-30,32-34,41-44,48-54H,4-9,37H2,1-3H3,(H,38,45)(H,39,46)(H,40,47)(H,55,56)(H,57,58)/p-1/t13-,14-,15+,16+,17+,18-,19+,20+,21-,22+,23+,24-,25+,26+,27?,28?,29-,30+,32?,33-,34+,36+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OC3[C@@H](CO)OC(OC[C@H]([NH3+])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C36H60N4O26/c1-10(45)38-19-14(48)4-36(35(57)58,66-30(19)22(50)15(49)5-41)65-29-18(8-44)61-33(21(24(29)52)40-12(3)47)63-28-17(7-43)62-34(26(54)25(28)53)64-27-16(6-42)60-32(59-9-13(37)31(55)56)20(23(27)51)39-11(2)46/h13-30,32-34,41-44,48-54H,4-9,37H2,1-3H3,(H,38,45)(H,39,46)(H,40,47)(H,55,56)(H,57,58)/t13-,14-,15+,16+,17+,18-,19+,20+,21-,22+,23+,24-,25+,26+,27?,28?,29-,30+,32?,33-,34+,36+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:10]([NH:38][C@@H:19]1[C@@H:14]([OH:48])[CH2:4][C@@:36]([C:35](=[O:57])[OH:58])([O:65][C@H:29]2[C@H:18]([CH2:8][OH:44])[O:61][C@@H:33]([O:63][CH:28]3[C@@H:17]([CH2:7][OH:43])[O:62][C@H:34]([O:64][CH:27]4[C@@H:16]([CH2:6][OH:42])[O:60][CH:32]([O:59][CH2:9][C@@H:13]([C:31](=[O:55])[OH:56])[NH2:37])[C@H:20]([NH:39][C:11]([CH3:2])=[O:46])[C@H:23]4[OH:51])[C@H:26]([OH:54])[C@H:25]3[OH:53])[C@@H:21]([NH:40][C:12]([CH3:3])=[O:47])[C@@H:24]2[OH:52])[O:66][C@H:30]1[C@@H:22]([C@@H:15]([CH2:5][OH:41])[OH:49])[OH:50])=[O:45] |
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