| Properties | Image |
|---|
| MNX_ID | MNXM103805 |
 |
| reference | chebi:65621 |
| formula | C54H80O21 |
| global charge | 0 |
| mol weight | 1065.213 |
| InChIKey | LCNZQZQWMXUXKA-MKWWFOLFSA-N |
| InChI | InChI=1S/C54H80O21/c1-25(2)9-13-34(57)26(3)54(65)40(21-33-31-12-11-29-20-30(15-17-52(29,5)32(31)16-18-53(33,54)6)71-49-44(63)43(62)42(61)39(22-55)72-49)73-51-47(70-27(4)56)45(36(59)24-69-51)75-50-46(41(60)35(58)23-68-50)74-48(64)28-10-14-37(66-7)38(19-28)67-8/h10-11,14,19,25-26,30-33,35-36,39-47,49-51,55,58-63,65H,9,12-13,15-18,20-24H2,1-8H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,46+,47+,49+,50-,51-,52-,53-,54+/m0/s1 |
| SMILES | COC1=CC=C(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)C=C1OC |
MNX internals
| InChI (mnx) | InChI=1/C54H80O21/c1-25(2)9-13-34(57)26(3)54(65)40(21-33-31-12-11-29-20-30(15-17-52(29,5)32(31)16-18-53(33,54)6)71-49-44(63)43(62)42(61)39(22-55)72-49)73-51-47(70-27(4)56)45(36(59)24-69-51)75-50-46(41(60)35(58)23-68-50)74-48(64)28-10-14-37(66-7)38(19-28)67-8/h10-11,14,19,25-26,30-33,35-36,39-47,49-51,55,58-63,65H,9,12-13,15-18,20-24H2,1-8H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,46+,47+,49+,50-,51-,52-,53-,54+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:25]([CH3:2])[CH2:9][CH2:13][C:34]([C@H:26]([CH3:3])[C@@:54]1([OH:65])[C@@H:40]([O:73][C@H:51]2[C@H:47]([O:70][C:27]([CH3:4])=[O:56])[C@@H:45]([O:75][C@H:50]3[C@H:46]([O:74][C:48]([C:28]4=[CH:19][C:38]([O:67][CH3:8])=[C:37]([O:66][CH3:7])[CH:14]=[CH:10]4)=[O:64])[C@@H:41]([OH:60])[C@H:35]([OH:58])[CH2:23][O:68]3)[C@@H:36]([OH:59])[CH2:24][O:69]2)[CH2:21][C@H:33]2[C@@H:31]3[CH2:12][CH:11]=[C:29]4[CH2:20][C@@H:30]([O:71][C@H:49]5[C@H:44]([OH:63])[C@@H:43]([OH:62])[C@H:42]([OH:61])[C@@H:39]([CH2:22][OH:55])[O:72]5)[CH2:15][CH2:17][C@:52]4([CH3:5])[C@H:32]3[CH2:16][CH2:18][C@@:53]21[CH3:6])=[O:57] |
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