4-Propanoyl-HT2 toxin

Properties Image MNX_ID MNXM118031 reference chebi:175767 formula C25H36O9 global charge 0 mol weight 480.554 InChIKey HHSVPRXLNYVHLR-UHFFFAOYSA-N InChI InChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3 SMILES CCC(=O)OC1C(O)C2OC3C=C(C)C(OC(=O)CC(C)C)CC3(COC(C)=O)C1(C)C21CO1 MNX internals InChI (mnx) InChI=1/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3/t16?,17?,20?,21?,22?,23?,24?,25? SMILES (mnx) [CH3:1][CH2:7][C:18](=[O:27])[O:34][CH:21]1[CH:20]([OH:29])[CH:22]2[C:25]3([CH2:12][O:31]3)[C:23]1([CH3:6])[C:24]1([CH2:11][O:30][C:15]([CH3:5])=[O:26])[CH2:10][CH:16]([O:32][C:19]([CH2:8][CH:13]([CH3:2])[CH3:3])=[O:28])[C:14]([CH3:4])=[CH:9][CH:17]1[O:33]2

Parent-child relations graph

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