| Properties | Image |
|---|
| MNX_ID | MNXM101858 |
 |
| reference | chebi:68379 |
| formula | C48H78O19 |
| global charge | 0 |
| mol weight | 959.133 |
| InChIKey | QGCLLCJIKJBHAU-OFUNTZFBSA-N |
| InChI | InChI=1S/C48H78O19/c1-20-10-13-48(43(61)67-42-38(35(58)32(55)26(18-50)64-42)65-40-36(59)33(56)30(53)22(3)62-40)15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(52)39(45(5,19-51)27(44)11-12-47(28,46)7)66-41-37(60)34(57)31(54)25(17-49)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,44+,45+,46-,47-,48+/m1/s1 |
| SMILES | C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C48H78O19/c1-20-10-13-48(43(61)67-42-38(35(58)32(55)26(18-50)64-42)65-40-36(59)33(56)30(53)22(3)62-40)15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(52)39(45(5,19-51)27(44)11-12-47(28,46)7)66-41-37(60)34(57)31(54)25(17-49)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,44+,45+,46-,47-,48+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:20]1[CH2:10][CH2:13][C@:48]2([C:43](=[O:61])[O:67][C@H:42]3[C@H:38]([O:65][C@H:40]4[C@H:36]([OH:59])[C@H:33]([OH:56])[C@@H:30]([OH:53])[C@H:22]([CH3:3])[O:62]4)[C@@H:35]([OH:58])[C@H:32]([OH:55])[C@@H:26]([CH2:18][OH:50])[O:64]3)[CH2:15][CH2:14][C@:46]3([CH3:6])[C:23](=[CH:8][CH2:9][C@@H:28]4[C@@:44]5([CH3:4])[CH2:16][C@@H:24]([OH:52])[C@H:39]([O:66][C@H:41]6[C@H:37]([OH:60])[C@@H:34]([OH:57])[C@H:31]([OH:54])[C@@H:25]([CH2:17][OH:49])[O:63]6)[C@@:45]([CH3:5])([CH2:19][OH:51])[C@@H:27]5[CH2:11][CH2:12][C@:47]43[CH3:7])[C@@H:29]2[C@H:21]1[CH3:2] |
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