| Properties | Image |
|---|
| MNX_ID | MNXM108113 |
 |
| reference | chebi:66771 |
| formula | C44H48O18 |
| global charge | 0 |
| mol weight | 864.85 |
| InChIKey | OWRCRVABZYJUES-FLJLGRLJSA-N |
| InChI | InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,45,47,49,54-56H,11-12,14-15H2,1-8H3/b30-19+/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1 |
| SMILES | COC1=CC(=O)C2=C(O)C3=C(C[C@@]4(O)[C@H](O[C@H]5CC[C@H](O[C@H]6C[C@@](C)(O)[C@H](OC(=O)C7=C(O)C(C)=CC=C7C)[C@H](C)O6)[C@@H](C)O5)C(=O)/C(=C(/C)O)C(=O)[C@@]4(O)C3=O)C(C)=C2C1=O |
MNX internals
| InChI (mnx) | InChI=1/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,45,47,49,54-56H,11-12,14-15H2,1-8H3/b30-19+/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:16]1=[C:28]([C:41](=[O:53])[O:62][C@@H:39]2[C@H:21]([CH3:6])[O:59][C@@H:27]([O:60][C@H:24]3[CH2:11][CH2:12][C@H:26]([O:61][C@@H:40]4[C:36](=[O:50])/[C:30](=[C:19](/[CH3:4])[OH:45])[C:37](=[O:51])[C@@:44]5([OH:56])[C:38](=[O:52])[C:31]6=[C:22]([CH2:14][C@@:43]45[OH:55])[C:18]([CH3:3])=[C:29]4[C:32](=[C:35]6[OH:49])[C:23](=[O:46])[CH:13]=[C:25]([O:57][CH3:8])[C:34]4=[O:48])[O:58][C@@H:20]3[CH3:5])[CH2:15][C@@:42]2([CH3:7])[OH:54])[C:33]([OH:47])=[C:17]([CH3:2])[CH:10]=[CH:9]1 |
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