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Shikonin
MNXM12935 is deprecated and here replaced by MNXM727884
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM727884 |
 |
| reference | chebi:81068 |
| formula | C16H16O5 |
| global charge | 0 |
| mol weight | 288.299 |
| InChIKey | NEZONWMXZKDMKF-SNVBAGLBSA-N |
| InChI | InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 |
| SMILES | CC(C)=CC[C@@H](O)C1=CC(=O)C2=C(C1=O)C(O)=CC=C2O |
MNX internals
| InChI (mnx) | InChI=1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:8]([CH3:2])=[CH:3][CH2:4][C@H:10]([C:9]1=[CH:7][C:13](=[O:20])[C:14]2=[C:11]([OH:18])[CH:5]=[CH:6][C:12]([OH:19])=[C:15]2[C:16]1=[O:21])[OH:17] |
|
| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 1 |
| in models (compartimentalized) |
0 |
|