carboxymycobactin

Properties Image MNX_ID MNXM10888 reference chebi:62579 formula C30H36N5O12*3 global charge 0 mol weight   InChIKey   InChI   SMILES [*]C(OC(=O)C(CCCCN(O)C(=O)/C=C\CC(=O)O)NC(=O)C1N=C(C2=CC=CC=C2O)OC1[*])C([*])C(=O)NC1CCCCN(O)C1=O MNX internals InChI (mnx) InChI=1/C33H45N5O12/c1-19(29(43)34-23-12-6-9-18-38(48)32(23)45)20(2)50-33(46)24(13-7-8-17-37(47)26(40)15-10-16-27(41)42)35-30(44)28-21(3)49-31(36-28)22-11-4-5-14-25(22)39/h4-5,10-11,14-15,19-21,23-24,28,39,47-48H,6-9,12-13,16-18H2,1-3H3,(H,34,43)(H,35,44)(H,41,42)/b15-10-/t19?,20?,21?,23?,24?,28?/i1+1,2+1,3+1 SMILES (mnx) [13CH3:1][CH:19]([CH:20]([13CH3:2])[O:50][C:33]([CH:24]([CH2:13][CH2:7][CH2:8][CH2:17][N:37]([C:26](/[CH:15]=[CH:10]\[CH2:16][C:27](=[O:41])[OH:42])=[O:40])[OH:47])[N:35]=[C:30]([CH:28]1[CH:21]([13CH3:3])[O:49][C:31]([C:22]2=[CH:11][CH:4]=[CH:5][CH:14]=[C:25]2[OH:39])=[N:36]1)[OH:44])=[O:46])[C:29](=[N:34][CH:23]1[CH2:12][CH2:6][CH2:9][CH2:18][N:38]([OH:48])[C:32]1=[O:45])[OH:43]

Parent-child relations graph

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