sorocenol H

Properties Image MNX_ID MNXM108978 reference chebi:66515 formula C39H36O9 global charge 0 mol weight 648.708 InChIKey SEHVRKPXIDOTRX-CMUUVTEDSA-N InChI InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36+/m0/s1 SMILES CC(C)=CCC1=C(O)C(C(=O)[C@H]2[C@H](C3=C(O)C=C(C4=CC5=C(C=C(O)C=C5)O4)C=C3O)C=C(C)C[C@H]2C2=C(O)C=C(O)C=C2)=CC=C1O MNX internals InChI (mnx) InChI=1/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36+/m0/s1 SMILES (mnx) [CH3:1][C:19]([CH3:2])=[CH:4][CH2:8][C:26]1=[C:30]([OH:42])[CH:11]=[CH:10][C:27]([C:39]([C@@H:36]2[C@H:28]([C:25]3=[C:31]([OH:43])[CH:17]=[C:23]([OH:40])[CH:7]=[CH:9]3)[CH2:12][C:20]([CH3:3])=[CH:13][C@H:29]2[C:37]2=[C:32]([OH:44])[CH:14]=[C:22]([C:34]3=[CH:16][C:21]4=[C:35]([CH:18]=[C:24]([OH:41])[CH:6]=[CH:5]4)[O:48]3)[CH:15]=[C:33]2[OH:45])=[O:47])=[C:38]1[OH:46]

Parent-child relations graph

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