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predesmethylbassianin A
MNXM148465 is deprecated and here replaced by MNXM1368244
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1368244 |
 |
| reference | metacycM:CPD-17131 |
| formula | C22H24NO4 |
| global charge | -1 |
| mol weight | 366.437 |
| InChIKey | UOXKFERSVHOGNJ-WUJFNTSISA-M |
| InChI | InChI=1S/C22H25NO4/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(23-22(20)27)14-16-10-12-17(24)13-11-16/h4-13,15,18,24,26H,3,14H2,1-2H3,(H,23,27)/p-1/b5-4+,8-6+,9-7+ |
| SMILES | CCC(C)/C=C/C=C/C=C/C(=O)C1=C([O-])C(CC2=CC=C(O)C=C2)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C22H25NO4/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(23-22(20)27)14-16-10-12-17(24)13-11-16/h4-13,15,18,24,26H,3,14H2,1-2H3,(H,23,27)/b5-4+,8-6+,9-7+/t15?,18? |
 |
| 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])[CH:18]([CH2:14][C:16]2=[CH:11][CH:13]=[C:17]([OH:24])[CH:12]=[CH:10]2)[N:23]=[C:22]1[OH:27])=[O:25] |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 2 |
| in models (compartimentalized) |
0 |
|