| Properties | Image |
|---|
| MNX_ID | MNXM105476 |
 |
| reference | chebi:70606 |
| formula | C35H48O14 |
| global charge | 0 |
| mol weight | 692.755 |
| InChIKey | NYTFNIAPHAVHOA-ORYSZERHSA-N |
| InChI | InChI=1S/C35H48O14/c1-17-11-22(48-31-28(41)27(40)26(39)23(49-31)14-45-32-30(42)35(43,15-36)16-46-32)29-33(2,3)24(37)9-10-34(29,4)20(17)13-44-19-7-5-18-6-8-25(38)47-21(18)12-19/h5-8,12,20,22-24,26-32,36-37,39-43H,1,9-11,13-16H2,2-4H3/t20-,22-,23-,24-,26-,27+,28-,29-,30+,31-,32-,34+,35-/m1/s1 |
| SMILES | C=C1C[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COC1=CC=C2C=CC(=O)OC2=C1 |
MNX internals
| InChI (mnx) | InChI=1/C35H48O14/c1-17-11-22(48-31-28(41)27(40)26(39)23(49-31)14-45-32-30(42)35(43,15-36)16-46-32)29-33(2,3)24(37)9-10-34(29,4)20(17)13-44-19-7-5-18-6-8-25(38)47-21(18)12-19/h5-8,12,20,22-24,26-32,36-37,39-43H,1,9-11,13-16H2,2-4H3/t20-,22-,23-,24-,26-,27+,28-,29-,30+,31-,32-,34+,35-/m1/s1 |
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| SMILES (mnx) | [CH2:1]=[C:17]1[CH2:11][C@@H:22]([O:48][C@H:31]2[C@H:28]([OH:41])[C@@H:27]([OH:40])[C@H:26]([OH:39])[C@@H:23]([CH2:14][O:45][C@H:32]3[C@H:30]([OH:42])[C@:35]([CH2:15][OH:36])([OH:43])[CH2:16][O:46]3)[O:49]2)[C@@H:29]2[C:33]([CH3:2])([CH3:3])[C@H:24]([OH:37])[CH2:9][CH2:10][C@@:34]2([CH3:4])[C@@H:20]1[CH2:13][O:44][C:19]1=[CH:12][C:21]2=[C:18]([CH:5]=[CH:7]1)[CH:6]=[CH:8][C:25](=[O:38])[O:47]2 |
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