(22E,24E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3

Properties Image MNX_ID MNXM30627 reference lipidmapsM:LMST03020449 formula C30H46O3 global charge 0 mol weight 454.695 InChIKey LVLLALCJVJNGQQ-SEODYNFXSA-N InChI InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][C:30]([CH2:7][CH3:2])(/[CH:18]=[CH:9]/[CH:8]=[CH:11]/[C@@H:21]([CH3:3])[C@H:26]1[CH2:15][CH2:16][C@H:27]2/[C:23](=[CH:13]/[CH:14]=[C:24]3/[CH2:19][C@@H:25]([OH:31])[CH2:20][C@H:28]([OH:32])[C:22]3=[CH2:4])[CH2:12][CH2:10][CH2:17][C@:29]12[CH3:5])[OH:33]

Parent-child relations graph

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