7beta-hydroxy-3-oxochol-4-enate

Properties Image MNX_ID MNXM1132314 reference metacycM:CPD-23245 formula C24H35O4 global charge -1 mol weight 387.54 InChIKey CFLVYJJIZHNITM-HRZOSYEASA-M InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20+,22+,23+,24-/m1/s1 SMILES C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20+,22+,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:4][CH2:7][C:21](=[O:27])[OH:28])[C@H:17]1[CH2:5][CH2:6][C@H:18]2[C@H:22]3[C@H:19]([CH2:9][CH2:11][C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:10][CH2:8][C:16](=[O:25])[CH:12]=[C:15]1[CH2:13][C@@H:20]3[OH:26]

Parent-child relations graph

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