rebeccamycin

Properties Image MNX_ID MNXM5916 reference chebi:135511 formula C27H21Cl2N3O7 global charge 0 mol weight 570.385 InChIKey QEHOIJJIZXRMAN-QZQSLCQPSA-N InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1 SMILES CO[C@H]1[C@H](O)[C@@H](O)[C@H](N2C3=C(Cl)C=CC=C3C3=C4C(=O)NC(=O)C4=C4C5=CC=CC(Cl)=C5NC4=C32)O[C@@H]1CO MNX internals InChI (mnx) InChI=1/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1 SMILES (mnx) [CH3:1][O:38][C@@H:24]1[C@@H:13]([CH2:8][OH:33])[O:39][C@@H:27]([N:32]2[C:20]3=[C:10]([CH:5]=[CH:3][CH:7]=[C:12]3[Cl:29])[C:15]3=[C:17]4[C:16](=[C:14]5[C:9]6=[C:18]([C:11]([Cl:28])=[CH:6][CH:2]=[CH:4]6)[NH:30][C:19]5=[C:21]32)[C:25]([OH:36])=[N:31][C:26]4=[O:37])[C@H:23]([OH:35])[C@H:22]1[OH:34]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0