Deoxyshikonin

Properties Image MNX_ID MNXM7276 reference chebi:81530 formula C16H16O4 global charge 0 mol weight 272.3 InChIKey VOMDIEGPEURZJO-UHFFFAOYSA-N InChI InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 SMILES CC(C)=CCCC1=CC(=O)C2=C(O)C=CC(O)=C2C1=O MNX internals InChI (mnx) InChI=1/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 SMILES (mnx) [CH3:1][C:9]([CH3:2])=[CH:4][CH2:3][CH2:5][C:10]1=[CH:8][C:13](=[O:19])[C:14]2=[C:11]([OH:17])[CH:6]=[CH:7][C:12]([OH:18])=[C:15]2[C:16]1=[O:20]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 0