| Properties | Image |
|---|
| MNX_ID | MNXM104250 |
 |
| reference | chebi:70434 |
| formula | C58H94O29 |
| global charge | 0 |
| mol weight | 1255.361 |
| InChIKey | WHADRFMYRLBVAJ-BCXQWGEVSA-N |
| InChI | InChI=1S/C58H94O29/c1-22-43(83-47-39(73)33(67)26(64)18-78-47)38(72)41(75)48(80-22)85-45-34(68)27(65)19-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(63)46(57(20-61,21-62)31(54)9-10-55(30,5)56(23,6)15-32(58)66)86-50-42(76)44(36(70)29(17-60)82-50)84-49-40(74)37(71)35(69)28(16-59)81-49/h7,22,24-51,59-76H,8-21H2,1-6H3/t22-,24-,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-,50-,51-,54+,55+,56+,58+/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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(CO)(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]1O |
MNX internals
| InChI (mnx) | InChI=1/C58H94O29/c1-22-43(83-47-39(73)33(67)26(64)18-78-47)38(72)41(75)48(80-22)85-45-34(68)27(65)19-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(63)46(57(20-61,21-62)31(54)9-10-55(30,5)56(23,6)15-32(58)66)86-50-42(76)44(36(70)29(17-60)82-50)84-49-40(74)37(71)35(69)28(16-59)81-49/h7,22,24-51,59-76H,8-21H2,1-6H3/t22-,24-,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-,50-,51-,54+,55+,56+,58+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:22]1[C@H:43]([O:83][C@H:47]2[C@H:39]([OH:73])[C@@H:33]([OH:67])[C@H:26]([OH:64])[CH2:18][O:78]2)[C@@H:38]([OH:72])[C@@H:41]([OH:75])[C@H:48]([O:85][C@@H:45]2[C@@H:34]([OH:68])[C@@H:27]([OH:65])[CH2:19][O:79][C@H:51]2[O:87][C:52]([C@:58]23[CH2:12][CH2:11][C:53]([CH3:2])([CH3:3])[CH2:13][C@H:24]2[C:23]2=[CH:7][CH2:8][C@@H:30]4[C@@:54]5([CH3:4])[CH2:14][C@H:25]([OH:63])[C@H:46]([O:86][C@H:50]6[C@H:42]([OH:76])[C@@H:44]([O:84][C@H:49]7[C@H:40]([OH:74])[C@@H:37]([OH:71])[C@H:35]([OH:69])[C@@H:28]([CH2:16][OH:59])[O:81]7)[C@H:36]([OH:70])[C@@H:29]([CH2:17][OH:60])[O:82]6)[C:57]([CH2:20][OH:61])([CH2:21][OH:62])[C@@H:31]5[CH2:9][CH2:10][C@@:55]4([CH3:5])[C@:56]2([CH3:6])[CH2:15][C@H:32]3[OH:66])=[O:77])[O:80]1 |
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