| Properties | Image |
|---|
| MNX_ID | MNXM114568 |
 |
| reference | metacycM:CPD-14840 |
| formula | C38H48O22 |
| global charge | 0 |
| mol weight | 856.78 |
| InChIKey | IJZGFTCXUSMUHI-CMBLSTHZSA-N |
| InChI | InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/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](OC3=CC4=C(C=C3[C@H]3OC[C@H]5[C@@H]3CO[C@@H]5C3=CC=C5OCOC5=C3)OCO4)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/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:33]1[C@H:15]3[CH2:8][O:50][C@H:34]([C:14]4=[CH:4][C:20]5=[C:21]([CH:5]=[C:18]4[O:56][C@H:38]4[C@H:35]([O:60][C@H:37]6[C@H:32]([OH:48])[C@@H:29]([OH:45])[C@H:26]([OH:42])[C@@H:23]([CH2:7][OH:40])[O:58]6)[C@@H:30]([OH:46])[C@H:27]([OH:43])[C@@H:24]([CH2:10][O:51][C@H:36]6[C@H:31]([OH:47])[C@@H:28]([OH:44])[C@H:25]([OH:41])[C@@H:22]([CH2:6][OH:39])[O:57]6)[O:59]4)[O:55][CH2:12][O:54]5)[C@H:16]3[CH2:9][O:49]1)[O:53][CH2:11][O:52]2 |
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