5alpha-ergosta-7,22-diene-3beta,5-diol

Properties Image MNX_ID MNXM4405 reference chebi:17938 formula C28H46O2 global charge 0 mol weight 414.674 InChIKey KKCUYJKFHVZXJO-AWKCEKCTSA-N InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 SMILES CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 SMILES (mnx) [CH3:1][CH:18]([CH3:2])[C@@H:19]([CH3:3])/[CH:7]=[CH:8]/[C@@H:20]([CH3:4])[C@H:23]1[CH2:9][CH2:10][C@H:24]2[C:22]3=[CH:12][CH2:16][C@@:28]4([OH:30])[CH2:17][C@@H:21]([OH:29])[CH2:11][CH2:15][C@:27]4([CH3:6])[C@H:25]3[CH2:13][CH2:14][C@:26]12[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0