| Properties | Image |
|---|
| MNX_ID | MNXM148615 |
 |
| reference | metacycM:CPD-15959 |
| formula | C52H88NO22 |
| global charge | 1 |
| mol weight | 1079.261 |
| InChIKey | BWXQUQUEQJXECW-AZKJBOOCSA-O |
| InChI | InChI=1S/C52H87NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,17-18,25-31,33-35,37-51,55,57,59-64H,13,16,19-23H2,1-12H3/p+1/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CC=O)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/C52H87NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,17-18,25-31,33-35,37-51,55,57,59-64H,13,16,19-23H2,1-12H3/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:13][C@@H:34]1[C@@H:31]([CH2:23][O:67][C@H:50]2[C@H:47]([O:66][CH3:12])[C@H:46]([O:65][CH3:11])[C@H:39]([OH:59])[C@@H:27]([CH3:5])[O:69]2)/[CH:18]=[C:24]([CH3:2])/[CH:14]=[CH:15]/[C:32](=[O:56])[C@H:25]([CH3:3])[CH2:19][C@H:30]([CH2:16][CH:17]=[O:54])[C@H:43]([O:74][C@H:51]2[C@H:45]([O:75][C@H:49]3[C@H:42]([OH:62])[C@@H:41]([OH:61])[C@H:40]([OH:60])[C@@H:35]([CH2:22][OH:55])[O:72]3)[C@@H:38]([N:53]([CH3:9])[CH3:10])[C@H:44]([O:73][C@H:37]3[CH2:21][C@@:52]([CH3:8])([OH:64])[C@@H:48]([OH:63])[C@H:29]([CH3:7])[O:68]3)[C@@H:28]([CH3:6])[O:70]2)[C@@H:26]([CH3:4])[C@H:33]([OH:57])[CH2:20][C:36](=[O:58])[O:71]1 |
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