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kauralexin B3
MNXM11939 is deprecated and here replaced by MNXM1365612
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1365612 |
 |
| reference | metacycM:CPD-13544 |
| formula | C20H27O3 |
| global charge | -1 |
| mol weight | 315.433 |
| InChIKey | MNWRXDQYFZSZMN-GKBWTKQCSA-M |
| InChI | InChI=1S/C20H28O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/p-1/t13-,15-,16+,18+,19-,20+/m1/s1 |
| SMILES | C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C=C(C(=O)[O-])[C@H](CC[C@H]12)C3 |
MNX internals
| InChI (mnx) | InChI=1/C20H28O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15-,16+,18+,19-,20+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@:18]1([CH:12]=[O:21])[CH2:7][CH2:3][CH2:8][C@:19]2([CH3:2])[C@@H:15]1[CH2:6][CH2:9][C@@:20]13[CH2:10][C@@H:13]([CH2:4][CH2:5][C@@H:16]21)[C:14]([C:17](=[O:22])[OH:23])=[CH:11]3 |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 2 |
| in models (compartimentalized) |
0 |
|