(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epivitamin D3

Properties Image MNX_ID MNXM30643 reference lipidmapsM:LMST03020454 formula C30H46O4 global charge 0 mol weight 470.694 InChIKey NYUYZDVVDJKJEF-BUHLCRBVSA-N InChI InChI=1S/C30H46O4/c1-6-30(34,7-2)17-9-11-27(32)21(4)25-14-15-26-22(10-8-16-29(25,26)5)12-13-23-18-24(31)19-28(33)20(23)3/h12-13,21,24-28,31-34H,3,6-8,10,14-19H2,1-2,4-5H3/b22-12+,23-13-/t21-,24-,25-,26+,27+,28+,29-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@@H](O)C#CCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C30H46O4/c1-6-30(34,7-2)17-9-11-27(32)21(4)25-14-15-26-22(10-8-16-29(25,26)5)12-13-23-18-24(31)19-28(33)20(23)3/h12-13,21,24-28,31-34H,3,6-8,10,14-19H2,1-2,4-5H3/b22-12+,23-13-/t21-,24-,25-,26+,27+,28+,29-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][C:30]([CH2:7][CH3:2])([CH2:17][C:9]#[C:11][C@@H:27]([C@H:21]([CH3:4])[C@H:25]1[CH2:14][CH2:15][C@H:26]2/[C:22](=[CH:12]/[CH:13]=[C:23]3/[CH2:18][C@@H:24]([OH:31])[CH2:19][C@H:28]([OH:33])[C:20]3=[CH2:3])[CH2:10][CH2:8][CH2:16][C@:29]12[CH3:5])[OH:32])[OH:34]

Parent-child relations graph

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