| Properties | Image |
|---|
| MNX_ID | MNXM1371882 |
 |
| reference | metacycM:CPD-7148 |
| formula | C33H40O19 |
| global charge | 0 |
| mol weight | 740.664 |
| InChIKey | YTMOEUVNNYCFEO-WHZYSMHESA-N |
| InChI | InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28+,29-,31?,32?,33?/m0/s1 |
| SMILES | C[C@@H]1OC(OC[C@@H]2OC(OC3=CC4=C(OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C([O-])C=C4[O+]=C3C3=CC=C(O)C=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/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28+,29-,31?,32?,33?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:11]1[C@H:21]([OH:37])[C@@H:24]([OH:40])[C@@H:27]([OH:43])[CH:31]([O:46][CH2:10][C@H:20]2[C@H:23]([OH:39])[C@@H:26]([OH:42])[C@H:29]([OH:45])[CH:33]([O:50][C:18]3=[CH:8][C:15]4=[C:16]([CH:6]=[C:14]([O-:36])[CH:7]=[C:17]4[O:49][CH:32]4[C@H:28]([OH:44])[C@@H:25]([OH:41])[C@H:22]([OH:38])[C@@H:19]([CH2:9][OH:34])[O:51]4)[O+:48]=[C:30]3[C:12]3=[CH:3][CH:5]=[C:13]([OH:35])[CH:4]=[CH:2]3)[O:52]2)[O:47]1 |
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