1-[(4R,6S,7R,8S,10S,12E,14R,17S,18S,19S,20E)-21-[(3R,4R)-3,4-dihydroxycyclohexyl]-14-ethyl-7,17,19-trihydroxy-6,8-dimethoxy-4,10,12,18,20-pentamethyl-3,15-dioxohenicosa-12,20-dienoyl]piperidine-2-carboxy-[non-ribosomal peptide synthase FkbP]

Properties Image MNX_ID MNXM1562880 reference metacycM:FkbP-Product formula C56H94N4O19PS*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)C1CCCCN1C(=O)CC(=O)[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](O)C1)OC)C([*])=O MNX internals InChI (mnx) InChI=1/C58H101N4O19PS/c1-13-41(47(67)30-46(66)38(6)53(71)37(5)27-40-17-18-44(64)48(68)29-40)25-34(2)24-35(3)26-49(78-11)54(72)50(79-12)28-36(4)45(65)31-52(70)62-22-15-14-16-43(62)57(75)83-23-21-60-51(69)19-20-61-56(74)55(73)58(8,9)33-81-82(76,77)80-32-42(59-10)39(7)63/h25,27,35-36,38,40-44,46,48-50,53-55,59,64,66,68,71-73H,13-24,26,28-33H2,1-12H3,(H,60,69)(H,61,74)(H,76,77)/b34-25+,37-27+/t35-,36+,38-,40-,41+,42-,43?,44+,46-,48+,49-,50-,53+,54+,55-/m0/s1/i7+1,10+1 SMILES (mnx) [CH3:1][CH2:13][C@H:41](/[CH:25]=[C:34](\[CH3:2])[CH2:24][C@H:35]([CH3:3])[CH2:26][C@@H:49]([C@H:54]([C@H:50]([CH2:28][C@@H:36]([CH3:4])[C:45]([CH2:31][C:52]([N:62]1[CH2:22][CH2:15][CH2:14][CH2:16][CH:43]1[C:57](=[O:75])[S:83][CH2:23][CH2:21][N:60]=[C:51]([CH2:19][CH2:20][N:61]=[C:56]([C@@H:55]([C:58]([CH3:8])([CH3:9])[CH2:33][O:81][P:82]([OH:76])(=[O:77])[O:80][CH2:32][C@@H:42]([C:39]([13CH3:7])=[O:63])[NH:59][13CH3:10])[OH:73])[OH:74])[OH:69])=[O:70])=[O:65])[O:79][CH3:12])[OH:72])[O:78][CH3:11])[C:47]([CH2:30][C@@H:46]([C@H:38]([CH3:6])[C@@H:53](/[C:37]([CH3:5])=[CH:27]/[C@@H:40]1[CH2:17][CH2:18][C@@H:44]([OH:64])[C@H:48]([OH:68])[CH2:29]1)[OH:71])[OH:66])=[O:67]

Parent-child relations graph

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