beta-muricholate

Properties Image MNX_ID MNXM44153 reference chebi:134119 formula C24H39O5 global charge -1 mol weight 407.571 InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-M InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 SMILES C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:7][C:19](=[O:26])[OH:27])[C@H:15]1[CH2:5][CH2:6][C@H:16]2[C@H:20]3[C@H:17]([CH2:9][CH2:11][C@:23]12[CH3:2])[C@@:24]1([CH3:3])[CH2:10][CH2:8][C@@H:14]([OH:25])[CH2:12][C@H:18]1[C@H:21]([OH:28])[C@@H:22]3[OH:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 1