Sampatrilat

Properties Image MNX_ID MNXM1512278 reference hmdb:HMDB0257476 formula C26H40N4O9S global charge 0 mol weight 584.692 InChIKey LPUDGHQMOAHMMF-UHFFFAOYSA-N InChI InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36) SMILES CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)CCCC1)C(=O)O MNX internals InChI (mnx) InChI=1/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18?,20?,21? SMILES (mnx) [CH3:1][S:40]([NH:30][CH:20]([CH2:6][CH2:2][CH2:5][CH2:13][NH2:27])[C:22](=[N:28][CH2:16][CH:18]([CH2:15][C:26]1([C:25](=[N:29][CH:21]([CH2:14][C:17]2=[CH:8][CH:10]=[C:19]([OH:31])[CH:9]=[CH:7]2)[C:24](=[O:35])[OH:36])[OH:37])[CH2:11][CH2:3][CH2:4][CH2:12]1)[C:23](=[O:33])[OH:34])[OH:32])(=[O:38])=[O:39]

Parent-child relations graph

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