a mycobactin

Properties Image MNX_ID MNXM62700 reference metacycM:CPD-18345 formula C38H56N5O10* global charge 0 mol weight   InChIKey   InChI   SMILES [*]CCCCCCCCCC/C=C/C(=O)N(O)CCCCC(NC(=O)C1COC(C2=CC=CC=C2O)=N1)C(=O)OCCC(=O)NC1CCCCN(O)C1=O MNX internals InChI (mnx) InChI=1/C39H59N5O10/c1-2-3-4-5-6-7-8-9-10-11-12-23-35(47)43(51)25-17-16-21-31(41-36(48)32-28-54-37(42-32)29-19-13-14-22-33(29)45)39(50)53-27-24-34(46)40-30-20-15-18-26-44(52)38(30)49/h12-14,19,22-23,30-32,45,51-52H,2-11,15-18,20-21,24-28H2,1H3,(H,40,46)(H,41,48)/b23-12+/t30?,31?,32?/i1+1 SMILES (mnx) [13CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]/[CH:12]=[CH:23]/[C:35]([N:43]([CH2:25][CH2:17][CH2:16][CH2:21][CH:31]([C:39](=[O:50])[O:53][CH2:27][CH2:24][C:34](=[N:40][CH:30]1[CH2:20][CH2:15][CH2:18][CH2:26][N:44]([OH:52])[C:38]1=[O:49])[OH:46])[N:41]=[C:36]([CH:32]1[CH2:28][O:54][C:37]([C:29]2=[CH:19][CH:13]=[CH:14][CH:22]=[C:33]2[OH:45])=[N:42]1)[OH:48])[OH:51])=[O:47]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 13 in models (compartimentalized) 12