10-carboxy-13-deoxydaunorubicin

Properties Image MNX_ID MNXM146338 reference chebi:77076 formula C28H31NO11 global charge 0 mol weight 557.552 InChIKey ROYGEIBVSIXOBH-QWWLYEKJSA-N InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1 SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C2=C(C(O)=C3C(=O)C4=CC=CC(OC)=C4C(=O)C3=C2O)[C@H]1C(=O)[O-] MNX internals InChI (mnx) InChI=1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1 SMILES (mnx) [CH3:1][CH2:4][C@@:28]1([OH:37])[CH2:9][C@H:14]([O:40][C@H:15]2[CH2:8][C@H:12]([NH2:29])[C@H:22]([OH:30])[C@H:10]([CH3:2])[O:39]2)[C:17]2=[C:25]([OH:33])[C:20]3=[C:19]([C:23](=[O:31])[C:11]4=[C:16]([C:13]([O:38][CH3:3])=[CH:7][CH:5]=[CH:6]4)[C:24]3=[O:32])[C:26]([OH:34])=[C:18]2[C@H:21]1[C:27](=[O:35])[OH:36]

Parent-child relations graph

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