1,28-Dicaffeoyloctacosanediol

Properties Image MNX_ID MNXM115727 reference chebi:176305 formula C46H70O8 global charge 0 mol weight 751.058 InChIKey IXOGPOOZKLHKNF-BNRZXNFUSA-N InChI InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+ SMILES O=C(/C=C/C1=CC(O)=C(O)C=C1)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(O)=C(O)C=C1 MNX internals InChI (mnx) InChI=1/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+ SMILES (mnx) [CH2:1]([CH2:2][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:36][O:54][C:46](/[CH:34]=[CH:30]/[C:40]1=[CH:38][C:44]([OH:50])=[C:42]([OH:48])[CH:32]=[CH:28]1)=[O:52])[CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:35][O:53][C:45](/[CH:33]=[CH:29]/[C:39]1=[CH:37][C:43]([OH:49])=[C:41]([OH:47])[CH:31]=[CH:27]1)=[O:51]

Parent-child relations graph

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