Diisodityrosine

Properties Image MNX_ID MNXM124953 reference chebi:172807 formula C36H38N4O12 global charge 0 mol weight 718.716 InChIKey AEABCQUPKOOFQW-UHFFFAOYSA-N InChI InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50) SMILES NC(CC1=CC=C(OC2=CC(CC(N)C(=O)O)=CC(C3=C(O)C(OC4=CC=C(CC(N)C(=O)O)C=C4)=CC(CC(N)C(=O)O)=C3)=C2O)C=C1)C(=O)O MNX internals InChI (mnx) InChI=1/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t25?,26?,27?,28? SMILES (mnx) [CH:1]1=[CH:5][C:21]([O:51][C:29]2=[CH:15][C:19]([CH2:13][CH:27]([C:35](=[O:47])[OH:48])[NH2:39])=[CH:9][C:23]([C:24]3=[C:32]([OH:42])[C:30]([O:52][C:22]4=[CH:8][CH:4]=[C:18]([CH2:12][CH:26]([C:34](=[O:45])[OH:46])[NH2:38])[CH:3]=[CH:7]4)=[CH:16][C:20]([CH2:14][CH:28]([C:36](=[O:49])[OH:50])[NH2:40])=[CH:10]3)=[C:31]2[OH:41])=[CH:6][CH:2]=[C:17]1[CH2:11][CH:25]([C:33](=[O:43])[OH:44])[NH2:37]

Parent-child relations graph

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