paspalicine

Properties Image MNX_ID MNXM1100334 reference chebi:181382 formula C27H31NO3 global charge 0 mol weight 417.549 InChIKey HSFKQYJRJBEWKH-XTHGXZEWSA-N InChI InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 SMILES CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5CC6=C(NC7=C6C=CC=C7)[C@@]54C)C2=CC(=O)[C@@H]1O3 MNX internals InChI (mnx) InChI=1/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 SMILES (mnx) [CH3:1][C:24]1([CH3:2])[C@@H:23]2[C:21](=[O:29])[CH:14]=[C:19]3[C@@H:18]4[CH2:10][CH2:9][C@H:15]5[CH2:13][C:17]6=[C:22]([C@:26]5([CH3:4])[C@@:25]4([CH3:3])[CH2:11][CH2:12][C@:27]3([O:30]2)[O:31]1)[NH:28][C:20]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) 6 in models (compartimentalized) 0