Feedback
3,4,15-triacetylnivalenol
MNXM163664 is deprecated and here replaced by MNXM1368542
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1368542 |
 |
| reference | metacycM:CPD-18423 |
| formula | C21H26O10 |
| global charge | 0 |
| mol weight | 438.429 |
| InChIKey | YYGPBFODSFWCGH-SINVKWAMSA-N |
| InChI | InChI=1S/C21H26O10/c1-9-6-13-20(7-27-10(2)22,16(26)14(9)25)19(5)17(30-12(4)24)15(29-11(3)23)18(31-13)21(19)8-28-21/h6,13,15-18,26H,7-8H2,1-5H3/t13-,15-,16-,17-,18-,19-,20-,21?/m1/s1 |
| SMILES | CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2 |
MNX internals
| InChI (mnx) | InChI=1/C21H26O10/c1-9-6-13-20(7-27-10(2)22,16(26)14(9)25)19(5)17(30-12(4)24)15(29-11(3)23)18(31-13)21(19)8-28-21/h6,13,15-18,26H,7-8H2,1-5H3/t13-,15-,16-,17-,18-,19-,20-,21?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:9]1=[CH:6][C@@H:13]2[C@:20]([CH2:7][O:27][C:10]([CH3:2])=[O:22])([C@H:16]([OH:26])[C:14]1=[O:25])[C@@:19]1([CH3:5])[C@H:17]([O:30][C:12]([CH3:4])=[O:24])[C@@H:15]([O:29][C:11]([CH3:3])=[O:23])[C@H:18]([C:21]13[CH2:8][O:28]3)[O:31]2 |
|
| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 3 |
| in models (compartimentalized) |
0 |
|