10-decarboxymethylaclacinomycin T

Properties Image MNX_ID MNXM146485 reference chebi:85430 formula C28H33NO9 global charge 0 mol weight 527.57 InChIKey IWALHFMBCZSCRZ-SONOWFOZSA-N InChI InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/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=C2[O-])C(O)=CC=C4)[C@H]1O MNX internals InChI (mnx) InChI=1/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/m0/s1 SMILES (mnx) [CH3:1][CH2:5][C@@:28]1([OH:36])[CH2:11][C@H:18]([O:38][C@H:19]2[CH2:10][C@H:16]([N:29]([CH3:3])[CH3:4])[C@H:23]([OH:31])[C@H:12]([CH3:2])[O:37]2)[C:21]2=[C:15]([CH:9]=[C:14]3[C:22](=[C:26]2[OH:34])[C:25](=[O:33])[C:20]2=[C:13]([CH:7]=[CH:6][CH:8]=[C:17]2[OH:30])[C:24]3=[O:32])[C@H:27]1[OH:35]

Parent-child relations graph

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