paspalinine

Properties Image MNX_ID MNXM1100335 reference chebi:138862 formula C27H31NO4 global charge 0 mol weight 433.548 InChIKey BPTIXFRJAOKMRK-SAMRHTEJSA-N InChI InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 SMILES CC1(C)O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5CC6=C(NC7=CC=CC=C76)[C@@]54C)C2=CC(=O)[C@@H]1O3 MNX internals InChI (mnx) InChI=1/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 SMILES (mnx) [CH3:1][C:23]1([CH3:2])[C@@H:22]2[C:19](=[O:29])[CH:14]=[C:20]3[C@:26]4([OH:30])[CH2:10][CH2:9][C@H:15]5[CH2:13][C:17]6=[C:21]([C@:25]5([CH3:4])[C@@:24]4([CH3:3])[CH2:11][CH2:12][C@:27]3([O:31]2)[O:32]1)[NH:28][C:18]1=[CH:8][CH:6]=[CH:5][CH:7]=[C:16]61

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0