22-Deoxoisocucurbitacin D

Properties Image MNX_ID MNXM117054 reference chebi:168010 formula C30H46O6 global charge 0 mol weight 502.692 InChIKey LTAMPOZNZZLEID-FMIVXFBMSA-N InChI InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+ SMILES CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C MNX internals InChI (mnx) InChI=1/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+/t18?,20?,21?,23?,24?,27?,28?,29?,30? SMILES (mnx) [CH3:1][C:25]([CH3:2])(/[CH:12]=[CH:9]/[CH2:13][C:29]([CH3:7])([CH:23]1[CH:20]([OH:32])[CH2:15][C:27]2([CH3:5])[CH:21]3[CH2:11][CH:10]=[C:17]4[CH:18]([CH2:14][C:19](=[O:31])[CH:24]([OH:34])[C:26]4([CH3:3])[CH3:4])[C:30]3([CH3:8])[C:22](=[O:33])[CH2:16][C:28]12[CH3:6])[OH:36])[OH:35]

Parent-child relations graph

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