20-oxo-22,23,24,25,26,27-hexanorvitamin D3

Properties Image MNX_ID MNXM35501 reference lipidmapsM:LMST03020002 formula C21H30O2 global charge 0 mol weight 314.469 InChIKey PXXHJWCVGKGOFV-HTZBDNEZSA-N InChI InChI=1S/C21H30O2/c1-14-6-9-18(23)13-17(14)8-7-16-5-4-12-21(3)19(15(2)22)10-11-20(16)21/h7-8,18-20,23H,1,4-6,9-13H2,2-3H3/b16-7+,17-8-/t18-,19+,20-,21+/m0/s1 SMILES C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C21H30O2/c1-14-6-9-18(23)13-17(14)8-7-16-5-4-12-21(3)19(15(2)22)10-11-20(16)21/h7-8,18-20,23H,1,4-6,9-13H2,2-3H3/b16-7+,17-8-/t18-,19+,20-,21+/m0/s1 SMILES (mnx) [CH2:1]=[C:14]1[CH2:6][CH2:9][C@H:18]([OH:23])[CH2:13]/[C:17]1=[CH:8]/[CH:7]=[C:16]1\[CH2:5][CH2:4][CH2:12][C@:21]2([CH3:3])[C@@H:19]([C:15]([CH3:2])=[O:22])[CH2:10][CH2:11][C@@H:20]12

Parent-child relations graph

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