SN-38 O-beta-D-glucuronide

Properties Image MNX_ID MNXM7773 reference chebi:149482 formula C28H27N2O11 global charge -1 mol weight 567.527 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M InChI InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 SMILES CCC1=C2C=C(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C=CC2=NC2=C1CN1C(=O)C3=C(C=C21)[C@@](O)(CC)C(=O)OC3 MNX internals InChI (mnx) InChI=1/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1 SMILES (mnx) [CH3:1][CH2:3][C:12]1=[C:14]2[CH2:9][N:30]3[C:18](=[CH:8][C:16]4=[C:15]([CH2:10][O:39][C:27](=[O:37])[C@@:28]4([CH2:4][CH3:2])[OH:38])[C:24]3=[O:34])[C:19]2=[N:29][C:17]2=[C:13]1[CH:7]=[C:11]([O:40][C@H:26]1[C@H:22]([OH:33])[C@@H:20]([OH:31])[C@H:21]([OH:32])[C@@H:23]([C:25](=[O:35])[OH:36])[O:41]1)[CH:5]=[CH:6]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 1