| Properties | Image |
|---|
| MNX_ID | MNXM1368979 |
 |
| reference | metacycM:CPD-16536 |
| formula | C35H34O17 |
| global charge | 0 |
| mol weight | 726.64 |
| InChIKey | KMIJRKZNTFVLAI-YONICNLVSA-N |
| InChI | InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/t23-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=CC3=C([O-])C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/b8-3?/t23-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:17]([OH:36])=[CH:6][CH:2]=[C:15]1[CH:3]=[CH:8][C:27]([O-:42])=[O+:47][CH2:14][C@@H:26]1[C@@H:29]([OH:44])[C@H:30]([OH:45])[C@@H:33]([O:52][C@H:34]2[C@H:31]([OH:46])[C@@H:28]([OH:43])[C@H:23]([OH:41])[CH2:13][O:48]2)[C@H:35]([O:50][C:25]2=[C:32]([C:16]3=[CH:9][C:22]([OH:40])=[C:20]([OH:38])[CH:7]=[CH:4]3)[O:49][C:24]3=[CH:11][C:18]([OH:37])=[CH:10][C:21](=[O:39])[C:19]3=[CH:12]2)[O:51]1 |
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