22-Hydroxy Vitamin D4

Properties Image MNX_ID MNXM35563 reference chebi:156182 formula C28H46O2 global charge 0 mol weight 414.674 InChIKey XSQPEDUIZLIJNM-WNDUGIHJSA-N InChI InChI=1S/C28H46O2/c1-18(2)20(4)16-27(30)21(5)25-13-14-26-22(8-7-15-28(25,26)6)10-11-23-17-24(29)12-9-19(23)3/h10-11,18,20-21,24-27,29-30H,3,7-9,12-17H2,1-2,4-6H3/b22-10+,23-11-/t20-,21-,24-,25+,26-,27+,28+/m0/s1 SMILES C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@H](O)C[C@H](C)C(C)C)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C28H46O2/c1-18(2)20(4)16-27(30)21(5)25-13-14-26-22(8-7-15-28(25,26)6)10-11-23-17-24(29)12-9-19(23)3/h10-11,18,20-21,24-27,29-30H,3,7-9,12-17H2,1-2,4-6H3/b22-10+,23-11-/t20-,21-,24-,25+,26-,27+,28+/m0/s1 SMILES (mnx) [CH3:1][CH:18]([CH3:2])[C@@H:20]([CH3:4])[CH2:16][C@H:27]([C@@H:21]([CH3:5])[C@H:25]1[CH2:13][CH2:14][C@H:26]2/[C:22](=[CH:10]/[CH:11]=[C:23]3/[CH2:17][C@@H:24]([OH:29])[CH2:12][CH2:9][C:19]3=[CH2:3])[CH2:8][CH2:7][CH2:15][C@:28]12[CH3:6])[OH:30]

Parent-child relations graph

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