| Properties | Image |
|---|
| MNX_ID | MNXM106042 |
 |
| reference | chebi:70053 |
| formula | C37H42O12 |
| global charge | 0 |
| mol weight | 678.731 |
| InChIKey | DCHBHHSDCGPCLJ-UWDQYKJQSA-N |
| InChI | InChI=1S/C37H42O12/c1-16-12-20-8-9-22-33(31(20)24(39)13-16)36(43)21-6-5-7-26(32(21)35(22)42)47-29-14-25(40)37(19(4)46-29)49-30-15-27(34(41)18(3)45-30)48-28-11-10-23(38)17(2)44-28/h5-9,12-13,17-19,23,25,27-30,34,37-41H,10-11,14-15H2,1-4H3/t17-,18+,19+,23-,25+,27+,28-,29-,30-,34+,37+/m0/s1 |
| SMILES | CC1=CC(O)=C2C(=C1)C=CC1=C2C(=O)C2=C(C1=O)C(O[C@H]1C[C@@H](O)[C@H](O[C@H]3C[C@@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](O)[C@@H](C)O3)[C@@H](C)O1)=CC=C2 |
MNX internals
| InChI (mnx) | InChI=1/C37H42O12/c1-16-12-20-8-9-22-33(31(20)24(39)13-16)36(43)21-6-5-7-26(32(21)35(22)42)47-29-14-25(40)37(19(4)46-29)49-30-15-27(34(41)18(3)45-30)48-28-11-10-23(38)17(2)44-28/h5-9,12-13,17-19,23,25,27-30,34,37-41H,10-11,14-15H2,1-4H3/t17-,18+,19+,23-,25+,27+,28-,29-,30-,34+,37+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:16]1=[CH:12][C:20]2=[C:31]([C:24]([OH:39])=[CH:13]1)[C:33]1=[C:22]([CH:9]=[CH:8]2)[C:35](=[O:42])[C:32]2=[C:21]([CH:6]=[CH:5][CH:7]=[C:26]2[O:47][C@H:29]2[CH2:14][C@@H:25]([OH:40])[C@H:37]([O:49][C@H:30]3[CH2:15][C@@H:27]([O:48][C@H:28]4[CH2:11][CH2:10][C@H:23]([OH:38])[C@H:17]([CH3:2])[O:44]4)[C@H:34]([OH:41])[C@@H:18]([CH3:3])[O:45]3)[C@@H:19]([CH3:4])[O:46]2)[C:36]1=[O:43] |
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