| Properties | Image |
|---|
| MNX_ID | MNXM105432 |
 |
| reference | chebi:67501 |
| formula | C53H84O23 |
| global charge | 0 |
| mol weight | 1089.232 |
| InChIKey | PNVAFUMGIGXLFN-IJUOOPMQSA-N |
| InChI | InChI=1S/C53H84O23/c1-21-30(57)33(60)35(62)43(70-21)75-41-31(58)24(55)20-69-46(41)73-39-37(64)40(42(66)67)74-45(38(39)65)72-29-12-13-50(6)26(49(29,4)5)11-14-51(7)27(50)10-9-22-23-17-48(2,3)15-16-53(23,28(56)18-52(22,51)8)47(68)76-44-36(63)34(61)32(59)25(19-54)71-44/h9,21,23-41,43-46,54-65H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,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]3[C@@H](O)[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)C[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)O[C@H](C(=O)O)[C@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C53H84O23/c1-21-30(57)33(60)35(62)43(70-21)75-41-31(58)24(55)20-69-46(41)73-39-37(64)40(42(66)67)74-45(38(39)65)72-29-12-13-50(6)26(49(29,4)5)11-14-51(7)27(50)10-9-22-23-17-48(2,3)15-16-53(23,28(56)18-52(22,51)8)47(68)76-44-36(63)34(61)32(59)25(19-54)71-44/h9,21,23-41,43-46,54-65H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,43-,44-,45+,46-,50-,51+,52+,53+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:21]1[C@H:30]([OH:57])[C@@H:33]([OH:60])[C@@H:35]([OH:62])[C@H:43]([O:75][C@@H:41]2[C@@H:31]([OH:58])[C@@H:24]([OH:55])[CH2:20][O:69][C@H:46]2[O:73][C@H:39]2[C@H:37]([OH:64])[C@@H:40]([C:42](=[O:66])[OH:67])[O:74][C@@H:45]([O:72][C@H:29]3[CH2:12][CH2:13][C@@:50]4([CH3:6])[C@@H:26]([CH2:11][CH2:14][C@:51]5([CH3:7])[C@@H:27]4[CH2:10][CH:9]=[C:22]4[C@@H:23]6[CH2:17][C:48]([CH3:2])([CH3:3])[CH2:15][CH2:16][C@:53]6([C:47](=[O:68])[O:76][C@H:44]6[C@H:36]([OH:63])[C@@H:34]([OH:61])[C@H:32]([OH:59])[C@@H:25]([CH2:19][OH:54])[O:71]6)[C@H:28]([OH:56])[CH2:18][C@:52]45[CH3:8])[C:49]3([CH3:4])[CH3:5])[C@@H:38]2[OH:65])[O:70]1 |
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