| Properties | Image |
|---|
| MNX_ID | MNXM11211 |
 |
| reference | metacycM:CPD-6624 |
| formula | C33H40O16 |
| global charge | 0 |
| mol weight | 692.667 |
| InChIKey | IHJHVEOMJHXPKL-ORWZVCRDSA-N |
| InChI | InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)37)3-7-18(35)13-19(36)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(49-33)15-46-32-30(42)28(40)26(38)24(14-34)48-32/h3-13,24-35,37-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)/C=C(O)/C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C33H40O16/c1-44-22-11-16(5-9-20(22)37)3-7-18(35)13-19(36)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(49-33)15-46-32-30(42)28(40)26(38)24(14-34)48-32/h3-13,24-35,37-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:44][C:22]1=[C:20]([OH:37])[CH:9]=[CH:5][C:16](/[CH:3]=[CH:7]/[C:18](=[CH:13]/[C:19](/[CH:8]=[CH:4]/[C:17]2=[CH:12][C:23]([O:45][CH3:2])=[C:21]([O:47][C@H:33]3[C@H:31]([OH:43])[C@@H:29]([OH:41])[C@H:27]([OH:39])[C@@H:25]([CH2:15][O:46][C@H:32]4[C@H:30]([OH:42])[C@@H:28]([OH:40])[C@H:26]([OH:38])[C@@H:24]([CH2:14][OH:34])[O:48]4)[O:49]3)[CH:10]=[CH:6]2)=[O:36])[OH:35])=[CH:11]1 |
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