Tryptoquialanine A

Properties Image MNX_ID MNXM149208 reference chebi:198859 formula C27H26N4O7 global charge 0 mol weight 518.526 InChIKey NWBIHDXUFYUNGB-LROXJONJSA-N InChI InChI=1S/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1 SMILES CC(=O)O[C@@H](C)C1=NC2=C(C=CC=C2)C(=O)N1[C@@H]1C[C@]2(OC1=O)C1=CC=CC=C1N1C(=O)C(C)(C)N(O)[C@H]12 MNX internals InChI (mnx) InChI=1/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1 SMILES (mnx) [CH3:1][C@@H:14]([C:21]1=[N:28][C:18]2=[CH:11][CH:7]=[CH:5][CH:9]=[C:16]2[C:22](=[O:33])[N:29]1[C@@H:20]1[CH2:13][C@@:27]2([C:17]3=[CH:10][CH:6]=[CH:8][CH:12]=[C:19]3[N:30]3[C@H:24]2[N:31]([OH:36])[C:26]([CH3:3])([CH3:4])[C:25]3=[O:35])[O:38][C:23]1=[O:34])[O:37][C:15]([CH3:2])=[O:32]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0