Asperagenin

Properties Image MNX_ID MNXM119457 reference chebi:172120 formula C27H44O5 global charge 0 mol weight 448.644 InChIKey ILVZNZHXRYGRGV-UYLOAILUSA-N InChI InChI=1S/C27H44O5/c1-15-23-22(32-27(15)10-9-24(2,30)14-31-27)13-19-17-12-21(29)20-11-16(28)5-7-25(20,3)18(17)6-8-26(19,23)4/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25+,26-,27+/m0/s1 SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@](C)(O)CO2 MNX internals InChI (mnx) InChI=1/C27H44O5/c1-15-23-22(32-27(15)10-9-24(2,30)14-31-27)13-19-17-12-21(29)20-11-16(28)5-7-25(20,3)18(17)6-8-26(19,23)4/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25+,26-,27+/m0/s1 SMILES (mnx) [CH3:1][C@H:15]1[C@H:23]2[C@H:22]([CH2:13][C@H:19]3[C@@H:17]4[CH2:12][C@H:21]([OH:29])[C@@H:20]5[CH2:11][C@@H:16]([OH:28])[CH2:5][CH2:7][C@:25]5([CH3:3])[C@H:18]4[CH2:6][CH2:8][C@@:26]32[CH3:4])[O:32][C@:27]12[CH2:10][CH2:9][C@@:24]([CH3:2])([OH:30])[CH2:14][O:31]2

Parent-child relations graph

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