(-)-Cassaic acid

Properties Image MNX_ID MNXM30266 reference lipidmapsM:LMPR0104090001 formula C20H30O4 global charge 0 mol weight 334.456 InChIKey YIEVFZIFSUHCIY-ZJQIDMIFSA-N InChI InChI=1S/C20H30O4/c1-11-12(9-17(23)24)5-6-13-18(11)14(21)10-15-19(2,3)16(22)7-8-20(13,15)4/h9,11,13,15-16,18,22H,5-8,10H2,1-4H3,(H,23,24)/b12-9-/t11-,13-,15-,16-,18-,20+/m0/s1 SMILES C[C@H]1/C(=C\C(=O)O)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C MNX internals InChI (mnx) InChI=1/C20H30O4/c1-11-12(9-17(23)24)5-6-13-18(11)14(21)10-15-19(2,3)16(22)7-8-20(13,15)4/h9,11,13,15-16,18,22H,5-8,10H2,1-4H3,(H,23,24)/b12-9-/t11-,13-,15-,16-,18-,20+/m0/s1 SMILES (mnx) [CH3:1][C@H:11]1/[C:12](=[CH:9]\[C:17](=[O:23])[OH:24])[CH2:5][CH2:6][C@H:13]2[C@H:18]1[C:14](=[O:21])[CH2:10][C@H:15]1[C:19]([CH3:2])([CH3:3])[C@@H:16]([OH:22])[CH2:7][CH2:8][C@:20]21[CH3:4]

Parent-child relations graph

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