grixazone B

Properties Image MNX_ID MNXM114678 reference chebi:73483 formula C18H13N3O7S global charge -2 mol weight 415.383 InChIKey KUPQDUIOULXTJZ-JTQLQIEISA-L InChI InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-2/t10-/m0/s1 SMILES CC(=O)N[C@@H](CSC1=C(N)C(=O)C=C2OC3=C(C=C(C(=O)[O-])C=C3)N=C21)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1 SMILES (mnx) [CH3:1][C:7](=[N:20][C@@H:10]([CH2:6][S:29][C:16]1=[C:14]([NH2:19])[C:11](=[O:23])[CH:5]=[C:13]2[C:15]1=[N:21][C:9]1=[C:12]([CH:3]=[CH:2][C:8]([C:17](=[O:24])[OH:25])=[CH:4]1)[O:28]2)[C:18](=[O:26])[OH:27])[OH:22]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0