| Properties | Image |
|---|
| MNX_ID | MNXM1560648 |
 |
| reference | vmhM:ksii_core4_pre1
vmhM:ksii_core4_pre1 |
| formula | C33H56N4O23 |
| global charge | 0 |
| mol weight | 876.816 |
| InChIKey | CCGSPUKFYNOQAN-BKGCPCPPSA-N |
| InChI | InChI=1S/C33H56N4O23/c1-9(42)35-17-21(46)26(14(5-39)55-30(17)53-8-12(34)29(51)52)58-31-18(36-10(2)43)22(47)27(15(6-40)56-31)59-32-19(37-11(3)44)23(48)28(16(7-41)57-32)60-33-25(50)24(49)20(45)13(4-38)54-33/h12-28,30-33,38-41,45-50H,4-8,34H2,1-3H3,(H,35,42)(H,36,43)(H,37,44)(H,51,52)/t12-,13+,14+,15-,16-,17+,18-,19-,20-,21+,22-,23-,24-,25+,26-,27-,28-,30?,31-,32-,33+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)C(OC[C@H]([NH3+])C(=O)[O-])O[C@@H]3CO)O[C@H]2CO)O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C33H56N4O23/c1-9(42)35-17-21(46)26(14(5-39)55-30(17)53-8-12(34)29(51)52)58-31-18(36-10(2)43)22(47)27(15(6-40)56-31)59-32-19(37-11(3)44)23(48)28(16(7-41)57-32)60-33-25(50)24(49)20(45)13(4-38)54-33/h12-28,30-33,38-41,45-50H,4-8,34H2,1-3H3,(H,35,42)(H,36,43)(H,37,44)(H,51,52)/t12-,13+,14+,15-,16-,17+,18-,19-,20-,21+,22-,23-,24-,25+,26-,27-,28-,30?,31-,32-,33+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:9]([NH:35][C@@H:17]1[C@@H:21]([OH:46])[C@@H:26]([O:58][C@H:31]2[C@@H:18]([NH:36][C:10]([CH3:2])=[O:43])[C@H:22]([OH:47])[C@@H:27]([O:59][C@H:32]3[C@@H:19]([NH:37][C:11]([CH3:3])=[O:44])[C@H:23]([OH:48])[C@@H:28]([O:60][C@@H:33]4[C@H:25]([OH:50])[C@@H:24]([OH:49])[C@@H:20]([OH:45])[C@@H:13]([CH2:4][OH:38])[O:54]4)[C@H:16]([CH2:7][OH:41])[O:57]3)[C@H:15]([CH2:6][OH:40])[O:56]2)[C@@H:14]([CH2:5][OH:39])[O:55][CH:30]1[O:53][CH2:8][C@@H:12]([C:29](=[O:51])[OH:52])[NH2:34])=[O:42] |
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