(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate

Properties Image MNX_ID MNXM730275 reference chebi:58734 formula C27H45O5 global charge -1 mol weight 449.652 InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-M InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 SMILES C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 SMILES (mnx) [CH3:1][C@H:15]([CH2:6][CH2:5][CH2:7][C@@H:16]([CH3:2])[C:25](=[O:31])[OH:32])[C@H:19]1[CH2:8][CH2:9][C@H:20]2[C@H:24]3[C@H:21]([CH2:14][C@H:23]([OH:30])[C@:27]12[CH3:4])[C@@:26]1([CH3:3])[CH2:11][CH2:10][C@@H:18]([OH:28])[CH2:12][C@H:17]1[CH2:13][C@H:22]3[OH:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 18 in models (compartimentalized) 22