an undecaketide-[rifamycin-PKS]

Properties Image MNX_ID MNXM12894 reference metacycM:Rifamycin-Undecaketide-Acps formula C49H72N4O18PS*2 global charge -1 mol weight   InChIKey   InChI   SMILES [*]N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)/C=C(\C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O)C([*])=O MNX internals InChI (mnx) InChI=1/C51H79N4O18PS/c1-24(14-13-15-25(2)50(69)75-19-18-54-36(58)16-17-55-49(68)48(67)51(10,11)23-73-74(70,71)72-22-34(53-12)32(9)56)40(59)28(5)43(62)30(7)44(63)29(6)41(60)26(3)20-27(4)42(61)38-37-35(57)21-33(52)47(66)39(37)46(65)31(8)45(38)64/h13-15,20-21,24,26,28-31,34,40-41,43-44,46,48,53,59-60,62-65,67H,16-19,22-23,52H2,1-12H3,(H,54,58)(H,55,68)(H,70,71)/b14-13+,25-15+,27-20+/t24-,26?,28+,29+,30+,31?,34-,40-,41-,43+,44+,46?,48-/m0/s1/i9+1,12+1 SMILES (mnx) [CH3:1][C@@H:24](/[CH:14]=[CH:13]/[CH:15]=[C:25](\[CH3:2])[C:50](=[O:69])[S:75][CH2:19][CH2:18][N:54]=[C:36]([CH2:16][CH2:17][N:55]=[C:49]([C@@H:48]([C:51]([CH3:10])([CH3:11])[CH2:23][O:73][P:74]([OH:70])(=[O:71])[O:72][CH2:22][C@@H:34]([C:32]([13CH3:9])=[O:56])[NH:53][13CH3:12])[OH:67])[OH:68])[OH:58])[C@@H:40]([C@@H:28]([CH3:5])[C@H:43]([C@@H:30]([CH3:7])[C@@H:44]([C@H:29]([CH3:6])[C@H:41]([CH:26]([CH3:3])/[CH:20]=[C:27](\[CH3:4])[C:42]([C:38]1=[C:45]([OH:64])[CH:31]([CH3:8])[CH:46]([OH:65])[C:39]2=[C:37]1[C:35](=[O:57])[CH:21]=[C:33]([NH2:52])[C:47]2=[O:66])=[O:61])[OH:60])[OH:63])[OH:62])[OH:59]

Parent-child relations graph

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