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cohumulone
MNXM16813 is deprecated and here replaced by MNXM1371302
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1371302 |
 |
| reference | metacycM:CPD-7108 |
| formula | C20H27O5 |
| global charge | -1 |
| mol weight | 347.431 |
| InChIKey | DRSITEVYZGOOQG-HXUWFJFHSA-M |
| InChI | InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/p-1/t20-/m1/s1 |
| SMILES | CC(C)=CCC1=C([O-])[C@](O)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/t20-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:11]([CH3:2])=[CH:7][CH2:8][C:14]1=[C:18]([OH:23])[C@@:20]([CH2:10][CH:9]=[C:12]([CH3:3])[CH3:4])([OH:25])[C:19](=[O:24])[C:15]([C:16]([CH:13]([CH3:5])[CH3:6])=[O:21])=[C:17]1[OH:22] |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 1 |
| in models (compartimentalized) |
0 |
|