8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E,13'Z-pentadecatrienyl]catechol

Properties Image MNX_ID MNXM15076 reference metacycM:CPD-12632 formula C42H58O4 global charge 0 mol weight 626.922 InChIKey RRISDBXWLOLICW-VXLUQKRESA-N InChI InChI=1S/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3-,6-4-,9-7+,11-10-,18-8+,27-22+ SMILES C/C=C\C=C\C=C/CCCCCCCCC1=C(O)C(O)=CC(C(/C=C/C=C/C=C\C)CCCCCCCC2=CC=CC(O)=C2O)=C1 MNX internals InChI (mnx) InChI=1/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3-,6-4-,9-7+,11-10-,18-8+,27-22+/t35? SMILES (mnx) [CH3:1]/[CH:3]=[CH:5]\[CH:7]=[CH:9]\[CH:10]=[CH:11]/[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:19][CH2:25][CH2:30][C:37]1=[CH:33][C:38]([CH:35](/[CH:27]=[CH:22]/[CH:18]=[CH:8]/[CH:6]=[CH:4]\[CH3:2])[CH2:28][CH2:23][CH2:20][CH2:17][CH2:21][CH2:24][CH2:29][C:36]2=[C:41]([OH:45])[C:39]([OH:43])=[CH:32][CH:26]=[CH:31]2)=[CH:34][C:40]([OH:44])=[C:42]1[OH:46]

Parent-child relations graph

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