Casomorphin

Properties Image MNX_ID MNXM729547 reference chebi:172843 formula C44H61N7O11 global charge 0 mol weight 864.01 InChIKey ADBHAJDGVKLXHK-UHFFFAOYSA-N InChI InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62) SMILES CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(=O)O MNX internals InChI (mnx) InChI=1/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)/t26?,30?,31?,32?,33?,34?,36?,37? SMILES (mnx) [CH3:1][CH2:5][CH:26]([CH3:4])[CH:37]([C:44](=[O:61])[OH:62])[N:49]=[C:40]([CH:34]1[CH2:14][CH2:10][CH2:22][N:51]1[C:43]([CH:31]([CH2:19][CH2:20][C:35](=[O:53])[OH:54])[N:46]=[C:41]([CH:36]([CH:25]([CH3:2])[CH3:3])[N:48]=[C:38]([CH:32]([CH2:24][C:27]1=[CH:11][CH:7]=[CH:6][CH:8]=[CH:12]1)[N:47]=[C:39]([CH:33]1[CH2:13][CH2:9][CH2:21][N:50]1[C:42]([CH:30]([CH2:23][C:28]1=[CH:16][CH:18]=[C:29]([OH:52])[CH:17]=[CH:15]1)[NH2:45])=[O:59])[OH:56])[OH:55])[OH:58])=[O:60])[OH:57]

Parent-child relations graph

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