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desmethylbassianin
MNXM149025 is deprecated and here replaced by MNXM1368278
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1368278 |
 |
| reference | metacycM:CPD-17133 |
| formula | C22H21NO5 |
| global charge | -2 |
| mol weight | 379.412 |
| InChIKey | YMDWQXDSXRAAQW-WUJFNTSISA-M |
| InChI | InChI=1S/C22H22NO5/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(14-23(28)22(20)27)16-10-12-17(24)13-11-16/h4-15,24,26H,3H2,1-2H3/q-1/p-1/b5-4+,8-6+,9-7+ |
| SMILES | CCC(C)/C=C/C=C/C=C/C(=O)C1=C([O-])C(C2=CC=C(O)C=C2)=CN([O-])C1=O |
MNX internals
| InChI (mnx) | InChI=1/C22H22NO5/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(14-23(28)22(20)27)16-10-12-17(24)13-11-16/h4-15,24,26H,3H2,1-2H3/q-1/b5-4+,8-6+,9-7+/t15? |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH:15]([CH3:2])/[CH:8]=[CH:6]/[CH:4]=[CH:5]/[CH:7]=[CH:9]/[C:19]([C:20]1=[C:21]([OH:26])[C:18]([C:16]2=[CH:11][CH:13]=[C:17]([OH:24])[CH:12]=[CH:10]2)=[CH:14][N:23]([O-:28])[C:22]1=[O:27])=[O:25] |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 1 |
| in models (compartimentalized) |
0 |
|