C37-phenolcarboxyphthiodiolenone

Properties Image MNX_ID MNXM164648 reference metacycM:CPD-18671 formula C37H61O6 global charge -1 mol weight 601.889 InChIKey NOPRQTLTRNMTGN-KSDHXHIXSA-M InChI InChI=1S/C37H62O6/c1-30(36(41)31(2)37(42)43)21-19-20-24-35(40)29-34(39)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-32-25-27-33(38)28-26-32/h21,25-28,31,34-35,38-40H,3-20,22-24,29H2,1-2H3,(H,42,43)/p-1/b30-21+/t31?,34-,35-/m1/s1 SMILES C/C(=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCC1=CC=C(O)C=C1)C(=O)C(C)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C37H62O6/c1-30(36(41)31(2)37(42)43)21-19-20-24-35(40)29-34(39)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-32-25-27-33(38)28-26-32/h21,25-28,31,34-35,38-40H,3-20,22-24,29H2,1-2H3,(H,42,43)/b30-21+/t31?,34-,35-/m1/s1 SMILES (mnx) [CH3:1]/[C:30](=[CH:21]\[CH2:19][CH2:20][CH2:24][C@H:35]([CH2:29][C@@H:34]([CH2:23][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:22][C:32]1=[CH:26][CH:28]=[C:33]([OH:38])[CH:27]=[CH:25]1)[OH:39])[OH:40])[C:36]([CH:31]([CH3:2])[C:37](=[O:42])[OH:43])=[O:41]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0