25-hydroxy-1alpha-hydroxymethyl-26,27-dimethyl-24a-homo-22,23,24,24a-tetradehydrovitamin D3

Properties Image MNX_ID MNXM35701 reference lipidmapsM:LMST03020574 formula C31H48O3 global charge 0 mol weight 468.722 InChIKey AGFPTUAZIWXZFF-HGXOMGNRSA-N InChI InChI=1S/C31H48O3/c1-6-31(34,7-2)18-9-8-11-22(3)28-15-16-29-24(12-10-17-30(28,29)5)13-14-25-19-27(33)20-26(21-32)23(25)4/h8-9,11,13-14,18,22,26-29,32-34H,4,6-7,10,12,15-17,19-21H2,1-3,5H3/b11-8+,18-9+,24-13+,25-14-/t22-,26-,27-,28-,29+,30-/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]1CO MNX internals InChI (mnx) InChI=1/C31H48O3/c1-6-31(34,7-2)18-9-8-11-22(3)28-15-16-29-24(12-10-17-30(28,29)5)13-14-25-19-27(33)20-26(21-32)23(25)4/h8-9,11,13-14,18,22,26-29,32-34H,4,6-7,10,12,15-17,19-21H2,1-3,5H3/b11-8+,18-9+,24-13+,25-14-/t22-,26-,27-,28-,29+,30-/m1/s1 SMILES (mnx) [CH3:1][CH2:6][C:31]([CH2:7][CH3:2])(/[CH:18]=[CH:9]/[CH:8]=[CH:11]/[C@@H:22]([CH3:3])[C@H:28]1[CH2:15][CH2:16][C@H:29]2/[C:24](=[CH:13]/[CH:14]=[C:25]3/[CH2:19][C@@H:27]([OH:33])[CH2:20][C@H:26]([CH2:21][OH:32])[C:23]3=[CH2:4])[CH2:12][CH2:10][CH2:17][C@:30]12[CH3:5])[OH:34]

Parent-child relations graph

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