auraviketone

Properties Image MNX_ID MNXM7085 reference metacycM:CPD-15807 formula C21H16O8 global charge 0 mol weight 396.351 InChIKey NIJCZTKHKOATFT-HRAATJIYSA-N InChI InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21+/m0/s1 SMILES COC(=O)[C@@H]1C2=C(C(=O)C[C@@]1(C)O)C(O)=C1C(=O)C3=C(C=CC=C3O)C(=O)C1=C2 MNX internals InChI (mnx) InChI=1/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21+/m0/s1 SMILES (mnx) [CH3:1][C@@:21]1([OH:28])[CH2:7][C:12](=[O:23])[C:14]2=[C:9]([CH:6]=[C:10]3[C:15](=[C:19]2[OH:26])[C:18](=[O:25])[C:13]2=[C:8]([CH:4]=[CH:3][CH:5]=[C:11]2[OH:22])[C:17]3=[O:24])[C@H:16]1[C:20](=[O:27])[O:29][CH3:2]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0