| Properties | Image |
|---|
| MNX_ID | MNXM1134927 |
 |
| reference | metacycM:brassicasteryl-glucosides |
| formula | C28H45O* |
| global charge | 0 |
| mol weight | |
| InChIKey | |
| InChI | |
| SMILES | [*]O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CCC32)C1 |
MNX internals
| InChI (mnx) | InChI=1/C29H48O/c1-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30-7)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,11-18H2,1-7H3/b9-8+/t20-,21+,23-,24?,25?,26?,27?,28-,29+/m0/s1/i7+1 |
 |
| SMILES (mnx) | [CH3:1][CH:19]([CH3:2])[C@@H:20]([CH3:3])/[CH:8]=[CH:9]/[C@@H:21]([CH3:4])[CH:25]1[CH2:12][CH2:13][CH:26]2[CH:24]3[CH2:11][CH:10]=[C:22]4[CH2:18][C@@H:23]([O:30][13CH3:7])[CH2:14][CH2:16][C@:28]4([CH3:5])[CH:27]3[CH2:15][CH2:17][C@:29]12[CH3:6] |
|