3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-al

Properties Image MNX_ID MNXM867 reference biggM:CE4872 formula C27H46O4 global charge 0 mol weight 434.661 InChIKey USFJGINJGUIFSY-VQKUADTHSA-N InChI InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18?,19+,20-,21?,22?,23+,24-,25?,26?,27-/m1/s1 SMILES CC(C=O)CCC[C@@H](C)[C@H]1CCC2C3C(C[C@@H](O)[C@@]21C)C1(C)CC[C@H](O)CC1C[C@@H]3O MNX internals InChI (mnx) InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18?,19+,20-,21?,22?,23+,24-,25?,26?,27-/m1/s1 SMILES (mnx) [CH3:1][CH:16]([CH2:6][CH2:5][CH2:7][C@@H:17]([CH3:2])[C@H:20]1[CH2:8][CH2:9][CH:21]2[CH:25]3[CH:22]([CH2:14][C@@H:24]([OH:31])[C@:27]12[CH3:4])[C:26]1([CH3:3])[CH2:11][CH2:10][C@H:19]([OH:29])[CH2:12][CH:18]1[CH2:13][C@@H:23]3[OH:30])[CH:15]=[O:28]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 8