| Properties | Image |
|---|
| MNX_ID | MNXM104114 |
 |
| reference | chebi:68912 |
| formula | C36H54O13 |
| global charge | 0 |
| mol weight | 694.815 |
| InChIKey | XPEAYHKXEWXAKV-JYUIKDNMSA-N |
| InChI | InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1 |
| SMILES | CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)C[C@H](O)C(C)(C)O)[C@H](O)C[C@@]12C |
MNX internals
| InChI (mnx) | InChI=1/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:31]1([CH3:2])[C:16]2=[CH:9][CH2:10][C@H:21]3[C@:33]4([CH3:5])[CH2:13][C@@H:18]([OH:38])[C@H:28]([C@:36]([CH3:8])([C:23]([CH2:12][C@@H:22]([C:32]([CH3:3])([CH3:4])[OH:46])[OH:39])=[O:40])[OH:47])[C@@:34]4([CH3:6])[CH2:14][C:24](=[O:41])[C@@:35]3([CH3:7])[C@@H:17]2[CH:11]=[C:19]([O:48][C@H:30]2[C@H:27]([OH:44])[C@@H:26]([OH:43])[C@H:25]([OH:42])[C@@H:20]([CH2:15][OH:37])[O:49]2)[C:29]1=[O:45] |
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