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elymoclavine aldehyde
MNXM97513 is deprecated and replaced by MNXM1100689
| Properties | Image |
|---|
| MNX_ID | MNXM1100689 |
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| reference | metacycM:CPD-14471 |
| formula | C16H17N2O |
| global charge | 1 |
| mol weight | 253.325 |
| InChIKey | ZSVWAMUOHZSBLB-UKRRQHHQSA-O |
| InChI | InChI=1S/C16H16N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,9,13,15,17H,6,8H2,1H3/p+1/t13-,15-/m1/s1 |
| SMILES | C[NH+]1CC(C=O)=C[C@@H]2C3=CC=CC4=C3C(=CN4)C[C@H]21 |
MNX internals
| InChI (mnx) | InChI=1/C16H16N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,9,13,15,17H,6,8H2,1H3/t13-,15-/m1/s1 |
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| SMILES (mnx) | [CH3:1][N:18]1[CH2:8][C:10]([CH:9]=[O:19])=[CH:5][C@@H:13]2[C:12]3=[C:16]4[C:11](=[CH:7][NH:17][C:14]4=[CH:4][CH:2]=[CH:3]3)[CH2:6][C@H:15]21 |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 4 |
| in models (compartimentalized) |
0 |
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