**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

Aprepitant metabolite 1

Properties Image MNX_ID MNXM1593340 reference vmhM:appt_m1 vmhM:appt_m1 formula C20H18F7NO2 global charge 0 mol weight 437.355 InChIKey AFBDSAJOMZYQAI-AFBMGJRZSA-N InChI InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17-,18+/m1/s1 SMILES C[C@@H](O[C@@H]1OCCN[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 MNX internals InChI (mnx) InChI=1/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17-,18+/m1/s1 SMILES (mnx) [CH3:1][C@H:11]([c:13]1[cH:8][c:14]([C:19]([F:22])([F:23])[F:24])[cH:10][c:15]([C:20]([F:25])([F:26])[F:27])[cH:9]1)[O:30][C@H:18]1[C@@H:17]([c:12]2[cH:2][cH:4][c:16]([F:21])[cH:5][cH:3]2)[NH:28][CH2:6][CH2:7][O:29]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
vmhM:appt_m1 vmhM:appt_m1 vmhmetabolite:appt_m1 vmhmetabolite:appt_m1 AFBDSAJOMZYQAI-AFBMGJRZSA-N	Aprepitant metabolite 1
vmhM:M_appt_m1	secondary/obsolete/fantasy identifier