| Properties | Image |
|---|
| MNX_ID | MNXM108996 |
 |
| reference | chebi:66520 |
| formula | C27H36O3 |
| global charge | 0 |
| mol weight | 408.582 |
| InChIKey | ALLQJQBDLUMIQH-UOVLAWSHSA-N |
| InChI | InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22+,23-,26-,27-/m1/s1 |
| SMILES | CCC1=C[C@](/C=C/C2=CC=CC=C2)(CC)[C@@](CC)(C(=O)O)[C@H]2[C@H]1[C@@H](C)C(=O)[C@@H]2CC |
MNX internals
| InChI (mnx) | InChI=1/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22+,23-,26-,27-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][C:20]1=[CH:17][C@@:26]([CH2:8][CH3:3])(/[CH:16]=[CH:15]/[C:19]2=[CH:13][CH:11]=[CH:10][CH:12]=[CH:14]2)[C@@:27]([CH2:9][CH3:4])([C:25](=[O:29])[OH:30])[C@@H:23]2[C@@H:21]([CH2:7][CH3:2])[C:24](=[O:28])[C@H:18]([CH3:5])[C@@H:22]12 |
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