Austalide E

Properties Image MNX_ID MNXM119525 reference chebi:190840 formula C28H36O10 global charge 0 mol weight 532.586 InChIKey FGVDMOOUPMLQRT-OPQAPENCSA-N InChI InChI=1S/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)11-19(35-14(2)29)28-24(3,4)37-27(33-8,38-28)10-18(30)26(17,28)6/h17-19,30H,9-12H2,1-8H3/t17-,18+,19+,25-,26-,27-,28+/m0/s1 SMILES COC1=C2C(=O)OCC2=C(C)C2=C1C[C@@H]1[C@@]3(C)[C@H](O)C[C@]4(OC)OC(C)(C)[C@]3(O4)[C@H](OC(C)=O)C[C@]1(C)O2 MNX internals InChI (mnx) InChI=1/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)11-19(35-14(2)29)28-24(3,4)37-27(33-8,38-28)10-18(30)26(17,28)6/h17-19,30H,9-12H2,1-8H3/t17-,18+,19+,25-,26-,27-,28+/m0/s1 SMILES (mnx) [CH3:1][C:13]1=[C:21]2[C:15](=[C:22]([O:32][CH3:7])[C:20]3=[C:16]1[CH2:12][O:34][C:23]3=[O:31])[CH2:9][C@H:17]1[C@:25]([CH3:5])([CH2:11][C@@H:19]([O:35][C:14]([CH3:2])=[O:29])[C@@:28]34[C:24]([CH3:3])([CH3:4])[O:37][C@@:27]([O:33][CH3:8])([CH2:10][C@@H:18]([OH:30])[C@:26]13[CH3:6])[O:38]4)[O:36]2

Parent-child relations graph

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