| Properties | Image |
|---|
| MNX_ID | MNXM107382 |
 |
| reference | chebi:66818 |
| formula | C53H86O21 |
| global charge | 0 |
| mol weight | 1059.25 |
| InChIKey | VDRZQZWUCOHKED-BXROMGGZSA-N |
| InChI | InChI=1S/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24,52)7/h9,23,25-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24,52)7/h9,23,25-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@H:23]1[C@H:32]([OH:57])[C@@H:41]([O:73][C@H:44]2[C@H:38]([OH:63])[C@@H:36]([OH:61])[C@H:40]([O:72][C@H:43]3[C@H:37]([OH:62])[C@@H:35]([OH:60])[C@H:34]([OH:59])[C@@H:27]([CH2:20][OH:54])[O:69]3)[C@@H:28]([CH2:21][OH:55])[O:70]2)[C@@H:39]([OH:64])[C@H:45]([O:74][C@@H:42]2[C@@H:33]([OH:58])[C@@H:26]([OH:56])[CH2:22][O:67][C@H:46]2[O:71][C@H:31]2[CH2:12][CH2:13][C@@:50]3([CH3:6])[C@@H:29]([CH2:11][CH2:14][C@:52]4([CH3:8])[C@@H:30]3[CH2:10][CH:9]=[C:24]3[C@@H:25]5[CH2:19][C:48]([CH3:2])([CH3:3])[CH2:15][CH2:17][C@:53]5([C:47](=[O:65])[OH:66])[CH2:18][CH2:16][C@:51]34[CH3:7])[C:49]2([CH3:4])[CH3:5])[O:68]1 |
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