| Properties | Image |
|---|
| MNX_ID | MNXM1106807 |
 |
| reference | metacycM:CPD-16559 |
| formula | C40H44O23 |
| global charge | 0 |
| mol weight | 892.769 |
| InChIKey | LMJXQDNIBLCFED-BXAVUDHBSA-N |
| InChI | InChI=1S/C40H44O23/c1-13-26(45)30(49)33(52)38(58-13)57-12-25-29(48)32(51)35(54)40(63-25)61-23-10-18-19(42)8-17(9-22(18)60-36(23)15-6-20(43)27(46)21(44)7-15)59-39-34(53)31(50)28(47)24(62-39)11-56-37(55)14-2-4-16(41)5-3-14/h2-10,13,24-26,28-35,38-40,45,47-54H,11-12H2,1H3,(H4-,41,42,43,44,46,55)/t13-,24+,25+,26-,28+,29+,30+,31-,32-,33+,34+,35+,38+,39+,40+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C([O-])C=C(O[C@@H]5O[C@H](COC(=O)C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C40H44O23/c1-13-26(45)30(49)33(52)38(58-13)57-12-25-29(48)32(51)35(54)40(63-25)61-23-10-18-19(42)8-17(9-22(18)60-36(23)15-6-20(43)27(46)21(44)7-15)59-39-34(53)31(50)28(47)24(62-39)11-56-37(55)14-2-4-16(41)5-3-14/h2-10,13,24-26,28-35,38-40,45,47-54H,11-12H2,1H3,(H4-,41,42,43,44,46,55)/t13-,24+,25+,26-,28+,29+,30+,31-,32-,33+,34+,35+,38+,39+,40+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:13]1[C@H:26]([OH:45])[C@@H:30]([OH:49])[C@@H:33]([OH:52])[C@H:38]([O:57][CH2:12][C@@H:25]2[C@@H:29]([OH:48])[C@H:32]([OH:51])[C@@H:35]([OH:54])[C@H:40]([O:61][C:23]3=[C:36]([C:15]4=[CH:6][C:20]([OH:43])=[C:27]([OH:46])[C:21]([OH:44])=[CH:7]4)[O:60][C:22]4=[CH:9][C:17](=[O+:59][C@H:39]5[C@H:34]([OH:53])[C@@H:31]([OH:50])[C@H:28]([OH:47])[C@@H:24]([CH2:11][O:56][C:37](=[C:14]6[CH:2]=[CH:4][C:16](=[O:41])[CH:5]=[CH:3]6)[O-:55])[O:62]5)[CH:8]=[C:19]([OH:42])[C:18]4=[CH:10]3)[O:63]2)[O:58]1 |
|