beta-Casomorphin (1-6)

Properties Image MNX_ID MNXM152651 reference chebi:169650 formula C38H50N6O10 global charge 0 mol weight 750.85 InChIKey WUHXJZCLFYNVBB-QNLYJVETSA-N InChI InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27+,28+,29-,30+,32-/m1/s1 SMILES CC(C)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O MNX internals InChI (mnx) InChI=1/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27+,28+,29-,30+,32-/m1/s1 SMILES (mnx) [CH3:1][CH:22]([CH3:2])[C@H:32]([C:35](=[N:40][C@@H:27]([CH2:16][CH2:17][C:31](=[O:46])[OH:47])[C:37]([N:44]1[CH2:19][CH2:7][CH2:11][C@H:30]1[C:38](=[O:53])[OH:54])=[O:52])[OH:50])[N:42]=[C:33]([C@H:28]([CH2:21][C:23]1=[CH:8][CH:4]=[CH:3][CH:5]=[CH:9]1)[N:41]=[C:34]([C@H:29]1[CH2:10][CH2:6][CH2:18][N:43]1[C:36]([C@@H:26]([CH2:20][C:24]1=[CH:13][CH:15]=[C:25]([OH:45])[CH:14]=[CH:12]1)[NH2:39])=[O:51])[OH:49])[OH:48]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 3