| Properties | Image |
|---|
| MNX_ID | MNXM35552 |
 |
| reference | chebi:63943 |
| formula | C47H72O14 |
| global charge | 0 |
| mol weight | 861.079 |
| InChIKey | VARHUCVRRNANBD-ZXEDYPQLSA-N |
| InChI | InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13-/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 |
| SMILES | CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13-/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:24]([CH3:2])[C@@H:41]1[C@@H:27]([CH3:5])[CH2:16][CH2:17][C@:46]2([CH2:22][C@@H:33]3[CH2:19][C@@H:32]([CH2:15]/[CH:14]=[C:26](\[CH3:4])[C@@H:42]([O:58][C@H:38]4[CH2:21][C@H:36]([O:53][CH3:10])[C@@H:43]([O:59][C@H:37]5[CH2:20][C@H:35]([O:52][CH3:9])[C@@H:40]([OH:49])[C@H:29]([CH3:7])[O:55]5)[C@H:30]([CH3:8])[O:56]4)[C@@H:25]([CH3:3])/[CH:12]=[CH:11]/[CH:13]=[C:31]4/[CH2:23][O:54][C@@H:44]5[C@H:39]([OH:48])[C:28]([CH3:6])=[CH:18][C@@H:34]([C:45](=[O:50])[O:57]3)[C@:47]45[OH:51])[O:60]2)[O:61]1 |
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