15-demethylaclacinomycin T

Properties Image MNX_ID MNXM145799 reference chebi:74354 formula C29H33NO10 global charge 0 mol weight 555.58 InChIKey HKQXZLWMWSFFJI-YTGURXTNSA-N InChI InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)C2=C(C=C3C(=O)C4=C(C(=O)C3=C2O)C(O)=CC=C4)[C@H]1C(=O)[O-] MNX internals InChI (mnx) InChI=1/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 SMILES (mnx) [CH3:1][CH2:5][C@@:29]1([OH:38])[CH2:11][C@H:18]([O:40][C@H:19]2[CH2:10][C@H:16]([N:30]([CH3:3])[CH3:4])[C@H:24]([OH:32])[C@H:12]([CH3:2])[O:39]2)[C:21]2=[C:14]([CH:9]=[C:15]3[C:22](=[C:27]2[OH:35])[C:26](=[O:34])[C:20]2=[C:13]([CH:7]=[CH:6][CH:8]=[C:17]2[OH:31])[C:25]3=[O:33])[C@H:23]1[C:28](=[O:36])[OH:37]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0