(22E)-25-hydroxy-24-oxo-22,23-didehydrovitamin D3

Properties Image MNX_ID MNXM30620 reference lipidmapsM:LMST03020104 formula C27H40O3 global charge 0 mol weight 412.614 InChIKey CPHSFAAHLTYWNP-QYMFTIPMSA-N InChI InChI=1S/C27H40O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-24,28,30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1 SMILES C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/C(=O)C(C)(C)O)CC[C@@H]12 MNX internals InChI (mnx) InChI=1/C27H40O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-24,28,30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1 SMILES (mnx) [CH2:1]=[C:18]1[CH2:8][CH2:12][C@H:22]([OH:28])[CH2:17]/[C:21]1=[CH:11]/[CH:10]=[C:20]1\[CH2:7][CH2:6][CH2:16][C@:27]2([CH3:5])[C@@H:23]([C@H:19]([CH3:2])/[CH:9]=[CH:15]/[C:25]([C:26]([CH3:3])([CH3:4])[OH:30])=[O:29])[CH2:13][CH2:14][C@@H:24]12

Parent-child relations graph

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