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pretenellin A
MNXM148470 is deprecated and here replaced by MNXM1368246
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1368246 |
 |
| reference | metacycM:CPD-17124 |
| formula | C21H24NO4 |
| global charge | -1 |
| mol weight | 354.426 |
| InChIKey | SYRNKUQPFVFKTE-QDPFKYGGSA-M |
| InChI | InChI=1S/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23,25H,4,12H2,1-3H3,(H,22,26)/p-1/b10-5+,14-11+ |
| SMILES | CCC(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/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23,25H,4,12H2,1-3H3,(H,22,26)/b10-5+,14-11+/t13?,17? |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH:13]([CH3:2])/[CH:11]=[C:14]([CH3:3])/[CH:5]=[CH:10]/[C:18]([C:19]1=[C:20]([OH:25])[CH:17]([CH2:12][C:15]2=[CH:7][CH:9]=[C:16]([OH:23])[CH:8]=[CH:6]2)[N:22]=[C:21]1[OH:26])=[O:24] |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 2 |
| in models (compartimentalized) |
0 |
|