| Properties | Image |
|---|
| MNX_ID | MNXM114567 |
 |
| reference | metacycM:CPD-14841 |
| formula | C38H48O22 |
| global charge | 0 |
| mol weight | 856.78 |
| InChIKey | WMXFTQYMJYZSGZ-GWBHEEHPSA-N |
| InChI | InChI=1S/C38H48O22/c39-6-22-25(40)28(43)31(46)36(58-22)51-9-23-26(41)29(44)32(47)37(59-23)52-10-24-27(42)30(45)33(48)38(60-24)57-18-5-21-20(55-12-56-21)4-14(18)35-16-8-49-34(15(16)7-50-35)13-1-2-17-19(3-13)54-11-53-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1 |
| SMILES | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C4[C@H]4OC[C@H]6[C@@H]4CO[C@@H]6C4=CC=C6OCOC6=C4)OCO5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C38H48O22/c39-6-22-25(40)28(43)31(46)36(58-22)51-9-23-26(41)29(44)32(47)37(59-23)52-10-24-27(42)30(45)33(48)38(60-24)57-18-5-21-20(55-12-56-21)4-14(18)35-16-8-49-34(15(16)7-50-35)13-1-2-17-19(3-13)54-11-53-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:17]2=[C:19]([CH:3]=[C:13]1[C@@H:34]1[C@H:15]3[CH2:7][O:50][C@H:35]([C:14]4=[CH:4][C:20]5=[C:21]([CH:5]=[C:18]4[O:57][C@H:38]4[C@H:33]([OH:48])[C@@H:30]([OH:45])[C@H:27]([OH:42])[C@@H:24]([CH2:10][O:52][C@H:37]6[C@H:32]([OH:47])[C@@H:29]([OH:44])[C@H:26]([OH:41])[C@@H:23]([CH2:9][O:51][C@H:36]7[C@H:31]([OH:46])[C@@H:28]([OH:43])[C@H:25]([OH:40])[C@@H:22]([CH2:6][OH:39])[O:58]7)[O:59]6)[O:60]4)[O:56][CH2:12][O:55]5)[C@H:16]3[CH2:8][O:49]1)[O:54][CH2:11][O:53]2 |
|