(20S)-1alpha,20,25-trihydroxy-26,27-diethylvitamin D3

Properties Image MNX_ID MNXM30572 reference lipidmapsM:LMST03020506 formula C31H52O4 global charge 0 mol weight 488.753 InChIKey QSFGCVTYSFFQGG-DXXPWSIZSA-N InChI InChI=1S/C31H52O4/c1-6-15-31(35,16-7-2)19-9-18-30(5,34)28-14-13-26-23(10-8-17-29(26,28)4)11-12-24-20-25(32)21-27(33)22(24)3/h11-12,25-28,32-35H,3,6-10,13-21H2,1-2,4-5H3/b23-11+,24-12-/t25-,26+,27+,28+,29+,30+/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CCCC(O)(CCC)CCC)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C31H52O4/c1-6-15-31(35,16-7-2)19-9-18-30(5,34)28-14-13-26-23(10-8-17-29(26,28)4)11-12-24-20-25(32)21-27(33)22(24)3/h11-12,25-28,32-35H,3,6-10,13-21H2,1-2,4-5H3/b23-11+,24-12-/t25-,26+,27+,28+,29+,30+/m1/s1 SMILES (mnx) [CH3:1][CH2:6][CH2:15][C:31]([CH2:16][CH2:7][CH3:2])([CH2:19][CH2:9][CH2:18][C@@:30]([CH3:5])([C@H:28]1[CH2:14][CH2:13][C@H:26]2/[C:23](=[CH:11]/[CH:12]=[C:24]3/[CH2:20][C@@H:25]([OH:32])[CH2:21][C@H:27]([OH:33])[C:22]3=[CH2:3])[CH2:10][CH2:8][CH2:17][C@@:29]21[CH3:4])[OH:34])[OH:35]

Parent-child relations graph

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