| Properties | Image |
|---|
| MNX_ID | MNXM1129309 |
 |
| reference | chebi:172862 |
| formula | C47H80O19 |
| global charge | 0 |
| mol weight | 949.138 |
| InChIKey | BIRZHRCAUBJIEK-PQLCFVLLSA-N |
| InChI | InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9-/t21-,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,44+,45+,46+,47-/m0/s1 |
| SMILES | CC(C)(O)/C=C\C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9-/t21-,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,44+,45+,46+,47-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:42]([CH3:2])(/[CH:12]=[CH:9]\[CH2:13][C@@:47]([CH3:8])([C@H:21]1[CH2:10][CH2:15][C@:45]2([CH3:6])[C@@H:29]1[C@H:22]([OH:50])[CH2:16][C@@H:27]1[C@@:44]3([CH3:5])[CH2:14][CH2:11][C@H:28]([OH:52])[C:43]([CH3:3])([CH3:4])[C@@H:38]3[C@@H:24]([O:62][C@H:41]3[C@H:37]([O:65][C@H:39]4[C@H:35]([OH:58])[C@@H:30]([OH:53])[C@H:23]([OH:51])[CH2:20][O:61]4)[C@@H:34]([OH:57])[C@H:32]([OH:55])[C@@H:26]([CH2:19][OH:49])[O:64]3)[CH2:17][C@:46]12[CH3:7])[O:66][C@H:40]1[C@H:36]([OH:59])[C@@H:33]([OH:56])[C@H:31]([OH:54])[C@@H:25]([CH2:18][OH:48])[O:63]1)[OH:60] |
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