| Properties | Image |
|---|
| MNX_ID | MNXM148260 |
 |
| reference | metacycM:CPD-15458 |
| formula | C47H80O17 |
| global charge | 0 |
| mol weight | 917.14 |
| InChIKey | ZTQSADJAYQOCDD-FDDSVCGKSA-N |
| InChI | InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 |
| SMILES | CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:22]([CH3:2])=[CH:10][CH2:9][CH2:14][C@@:47]([CH3:8])([C@H:23]1[CH2:11][CH2:16][C@:46]2([CH3:7])[C@@H:31]1[C@H:24]([OH:49])[CH2:18][C@@H:29]1[C@@:44]3([CH3:5])[CH2:15][CH2:13][C@H:30]([O:63][C@H:41]4[C@H:38]([OH:57])[C@@H:35]([OH:54])[C@H:33]([OH:52])[C@@H:26]([CH2:19][OH:48])[O:61]4)[C:43]([CH3:3])([CH3:4])[C@@H:28]3[CH2:12][CH2:17][C@:45]12[CH3:6])[O:64][C@H:42]1[C@H:39]([OH:58])[C@@H:36]([OH:55])[C@H:34]([OH:53])[C@@H:27]([CH2:21][O:60][C@H:40]2[C@H:37]([OH:56])[C@@H:32]([OH:51])[C@@H:25]([OH:50])[CH2:20][O:59]2)[O:62]1 |
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