desferricoprogen

Properties Image MNX_ID MNXM1107862 reference chebi:83125 formula C35H56N6O13 global charge 0 mol weight 768.862 InChIKey AKLLFACZGZTMGS-FCRFISLRSA-N InChI InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1 SMILES CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O MNX internals InChI (mnx) InChI=1/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1 SMILES (mnx) [CH3:1]/[C:23]([CH2:11][CH2:17][OH:42])=[CH:20]\[C:30]([N:39]([CH2:14][CH2:5][CH2:8][C@H:27]1[C:33]([OH:48])=[N:38][C@@H:28]([CH2:9][CH2:6][CH2:15][N:40]([C:32](/[CH:22]=[C:25](\[CH3:3])[CH2:13][CH2:19][O:54][C:35]([C@H:29]([CH2:10][CH2:7][CH2:16][N:41]([C:31](/[CH:21]=[C:24](\[CH3:2])[CH2:12][CH2:18][OH:43])=[O:46])[OH:53])[N:36]=[C:26]([CH3:4])[OH:44])=[O:50])=[O:47])[OH:52])[C:34]([OH:49])=[N:37]1)[OH:51])=[O:45]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 11 in models (compartimentalized) 7