| Properties | Image |
|---|
| MNX_ID | MNXM1368634 |
 |
| reference | metacycM:CPD-15000 |
| formula | C41H43O22 |
| global charge | -1 |
| mol weight | 887.773 |
| InChIKey | AVYXHYMPVRRQIG-HXSZRKGKSA-M |
| InChI | InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p-1/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41+/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC3=CC4=C([O-])C=C([O-])C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O[C@@H]3OC[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/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/b8-3?/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41+/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:18]([OH:42])=[CH:6][CH:2]=[C:16]1[CH:3]=[CH:8][C:29]([O-:48])=[O+:56][CH2:14][C@@H:27]1[C@@H:31]([OH:50])[C@H:33]([OH:52])[C@@H:36]([OH:55])[C@H:39]([O:58][CH2:15][C@@H:28]2[C@H:32]([OH:51])[C@H:34]([OH:53])[C@@H:38]([O:63][C@H:40]3[C@H:35]([OH:54])[C@@H:30]([OH:49])[C@H:24]([OH:47])[CH2:13][O:57]3)[C@@H:41]([O:60][C:26]3=[C:37]([C:17]4=[CH:9][C:23]([OH:46])=[C:21]([OH:44])[CH:7]=[CH:4]4)[O:59][C:25]4=[CH:11][C:19]([OH:43])=[CH:10][C:22](=[O:45])[C:20]4=[CH:12]3)[O:62]2)[O:61]1 |
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