| Properties | Image |
|---|
| MNX_ID | MNXM80657 |
 |
| reference | metacycM:CPD-15958 |
| formula | C46H80NO17 |
| global charge | 1 |
| mol weight | 919.136 |
| InChIKey | QDAVFUSCCPXZTE-VMXQISHHSA-O |
| InChI | InChI=1S/C46H79NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,48,50,52-55H,13,16-17,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 |
| SMILES | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC |
MNX internals
| InChI (mnx) | InChI=1/C46H79NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,48,50,52-55H,13,16-17,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:13][C@@H:33]1[C@@H:30]([CH2:22][O:58][C@H:45]2[C@H:42]([O:57][CH3:12])[C@H:41]([O:56][CH3:11])[C@H:37]([OH:52])[C@@H:26]([CH3:5])[O:60]2)/[CH:18]=[C:23]([CH3:2])/[CH:14]=[CH:15]/[C:31](=[O:49])[C@H:24]([CH3:3])[CH2:19][C@H:29]([CH2:16][CH2:17][OH:48])[C@H:39]([O:64][C@H:44]2[C@H:38]([OH:53])[C@@H:36]([N:47]([CH3:9])[CH3:10])[C@H:40]([O:63][C@H:35]3[CH2:21][C@@:46]([CH3:8])([OH:55])[C@@H:43]([OH:54])[C@H:28]([CH3:7])[O:59]3)[C@@H:27]([CH3:6])[O:61]2)[C@@H:25]([CH3:4])[C@H:32]([OH:50])[CH2:20][C:34](=[O:51])[O:62]1 |
|