C36-phenolphthiodiolenone A

Properties Image MNX_ID MNXM164644 reference metacycM:CPD-18660 formula C36H62O4 global charge 0 mol weight 558.888 InChIKey KZXRFXYFKHFOCJ-CGCKAVPNSA-N InChI InChI=1S/C36H62O4/c1-3-36(40)31(2)22-20-21-25-35(39)30-34(38)24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-26-28-33(37)29-27-32/h22,26-29,34-35,37-39H,3-21,23-25,30H2,1-2H3/b31-22+/t34-,35-/m1/s1 SMILES CCC(=O)/C(C)=C/CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCC1=CC=C(O)C=C1 MNX internals InChI (mnx) InChI=1/C36H62O4/c1-3-36(40)31(2)22-20-21-25-35(39)30-34(38)24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-26-28-33(37)29-27-32/h22,26-29,34-35,37-39H,3-21,23-25,30H2,1-2H3/b31-22+/t34-,35-/m1/s1 SMILES (mnx) [CH3:1][CH2:3][C:36](/[C:31]([CH3:2])=[CH:22]/[CH2:20][CH2:21][CH2:25][C@H:35]([CH2:30][C@@H:34]([CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:23][C:32]1=[CH:27][CH:29]=[C:33]([OH:37])[CH:28]=[CH:26]1)[OH:38])[OH:39])=[O:40]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0