ergosta-8,25(27)-dienol

Properties Image MNX_ID MNXM114509 reference metacycM:CPD-14891 formula C28H46O global charge 0 mol weight 398.675 InChIKey JAWKUBAMNCEUTJ-IUCKADQYSA-N InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h19-22,24-25,29H,1,7-17H2,2-6H3/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1 SMILES C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MNX internals InChI (mnx) InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h19-22,24-25,29H,1,7-17H2,2-6H3/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1 SMILES (mnx) [CH2:1]=[C:18]([CH3:2])[C@@H:19]([CH3:3])[CH2:7][CH2:8][C@@H:20]([CH3:4])[C@H:24]1[CH2:11][CH2:12][C@H:25]2[C:23]3=[C:26]([CH2:14][CH2:16][C@:28]12[CH3:6])[C@@:27]1([CH3:5])[CH2:15][CH2:13][C@H:22]([OH:29])[CH2:17][C@@H:21]1[CH2:9][CH2:10]3

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0