Anabsinthin

Properties Image MNX_ID MNXM119178 reference hmdb:HMDB0036415 formula C30H40O6 global charge 0 mol weight 496.644 InChIKey XDKZYFZYOVAAKJ-MWXHEUKFSA-N InChI InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,19-,20-,21-,22-,23-,24-,27-,28+,29+,30?/m0/s1 SMILES CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3C[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12 MNX internals InChI (mnx) InChI=1/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,19-,20-,21-,22-,23-,24-,27-,28+,29+,30?/m0/s1 SMILES (mnx) [CH3:1][C@H:12]1[C@@H:15]2[CH2:7][CH2:9][C@:27]([CH3:4])([OH:33])[C@H:21]3[C:18](=[C:14]([CH3:3])[C@H:20]4[C@@H:19]3[C@@H:17]3[CH2:11][C@:29]5([CH3:6])[C:30]46[C@@H:23]3[C@@:28]([CH3:5])([CH2:10][CH2:8][C@H:16]3[C@H:13]([CH3:2])[C:26](=[O:32])[O:35][C@@H:24]36)[O:36]5)[C@H:22]2[O:34][C:25]1=[O:31]

Parent-child relations graph

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