| Properties | Image |
|---|
| MNX_ID | MNXM108109 |
 |
| reference | chebi:70440 |
| formula | C57H92O27 |
| global charge | 0 |
| mol weight | 1209.336 |
| InChIKey | BDCUGHMNUOTFKX-DDRWPPTGSA-N |
| InChI | InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:23]1[C@H:40]([O:80][C@H:45]2[C@H:39]([OH:71])[C@@H:41]([O:81][C@H:49]3[C@H:43]([OH:72])[C@:56]([CH2:21][OH:60])([OH:74])[CH2:22][O:77]3)[C@H:28]([OH:63])[CH2:19][O:75]2)[C@@H:36]([OH:68])[C@@H:38]([OH:70])[C@H:46]([O:82][C@@H:42]2[C@@H:33]([OH:65])[C@@H:27]([OH:62])[CH2:18][O:76][C@H:48]2[O:84][C:50]([C@:57]23[CH2:13][CH2:12][C:51]([CH3:2])([CH3:3])[CH2:14][C@H:25]2[C:24]2=[CH:8][CH2:9][C@@H:31]4[C@@:52]5([CH3:4])[CH2:15][C@H:26]([OH:61])[C@H:44]([O:83][C@H:47]6[C@H:37]([OH:69])[C@@H:35]([OH:67])[C@H:34]([OH:66])[C@@H:29]([CH2:17][OH:58])[O:79]6)[C@:53]([CH3:5])([CH2:20][OH:59])[C@@H:30]5[CH2:10][CH2:11][C@@:54]4([CH3:6])[C@:55]2([CH3:7])[CH2:16][C@H:32]3[OH:64])=[O:73])[O:78]1 |
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