2-Decarboxyphyllocactin

Properties Image MNX_ID MNXM116682 reference hmdb:HMDB0036379 formula C26H29N2O14 global charge 1 mol weight 593.518 InChIKey OEXQKBBFDKRFJS-UHFFFAOYSA-O InChI InChI=1S/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1 SMILES O=C(O)CC(=O)OCC1OC(OC2=C(O)C=C3C(=C2)CC/[N+]3=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(O)C(O)C1O MNX internals InChI (mnx) InChI=1/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/t14?,18?,21?,22?,23?,26? SMILES (mnx) [CH:1]([CH:3]=[N+:28]1[CH2:4][CH2:2][C:12]2=[CH:7][C:17]([O:41][CH:26]3[CH:23]([OH:35])[CH:22]([OH:34])[CH:21]([OH:33])[CH:18]([CH2:10][O:40][C:20]([CH2:9][C:19](=[O:30])[OH:31])=[O:32])[O:42]3)=[C:16]([O-:29])[CH:8]=[C:15]21)=[C:11]1[CH:5]=[C:13]([C:24](=[O:36])[OH:37])[NH:27][CH:14]([C:25](=[O:38])[OH:39])[CH2:6]1

Parent-child relations graph

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