scutianthraquinone A

Properties Image MNX_ID MNXM108757 reference chebi:66453 formula C39H32O13 global charge 0 mol weight 708.672 InChIKey LUBCWELSQUOSLN-UHFFFAOYSA-N InChI InChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3 SMILES CCC(C)C(=O)OC1(C2=C(O)C3=C(C=C2)C(=O)C2=C(C3=O)C(C)=C(C(=O)OC)C(O)=C2)C2=C(C(=O)C3=C1C=C(O)C(C(=O)OC)=C3C)C(O)=CC=C2 MNX internals InChI (mnx) InChI=1/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3/t15?,39? SMILES (mnx) [CH3:1][CH2:7][CH:15]([CH3:2])[C:36](=[O:47])[O:52][C:39]1([C:21]2=[C:33]([OH:44])[C:30]3=[C:18]([CH:11]=[CH:12]2)[C:32](=[O:43])[C:19]2=[CH:13][C:24]([OH:41])=[C:28]([C:37](=[O:48])[O:50][CH3:5])[C:16]([CH3:3])=[C:26]2[C:34]3=[O:45])[C:20]2=[C:31]([C:23]([OH:40])=[CH:10][CH:8]=[CH:9]2)[C:35](=[O:46])[C:27]2=[C:17]([CH3:4])[C:29]([C:38](=[O:49])[O:51][CH3:6])=[C:25]([OH:42])[CH:14]=[C:22]21

Parent-child relations graph

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