**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

(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--[FkbA polyketide synthase]

Properties Image MNX_ID MNXM1562874 reference metacycM:FkbA-Product formula C50H85N3O18PS*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)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/C52H92N3O18PS/c1-13-37(42(60)26-41(59)34(6)48(64)33(5)23-36-14-15-39(57)43(61)25-36)21-30(2)20-31(3)22-44(70-11)49(65)45(71-12)24-32(4)40(58)27-47(63)75-19-18-54-46(62)16-17-55-51(67)50(66)52(8,9)29-73-74(68,69)72-28-38(53-10)35(7)56/h21,23,31-32,34,36-39,41,43-45,48-50,53,57,59,61,64-66H,13-20,22,24-29H2,1-12H3,(H,54,62)(H,55,67)(H,68,69)/b30-21+,33-23+/t31-,32+,34-,36-,37+,38-,39+,41-,43+,44-,45-,48+,49+,50-/m0/s1/i7+1,10+1 SMILES (mnx) [CH3:1][CH2:11][C@@H:35](/[CH:19]=[C:29](/[CH3:2])[CH2:18][C@H:30]([CH3:3])[CH2:20][CH:42]([C@@H:47]([CH:43]([CH2:22][C@@H:31]([CH3:4])[C:38]([CH2:25][C:45](=[O:61])[O:73][CH2:17][CH2:16][CH2:52][C:44]([CH2:14][CH2:15][NH:53][C:49]([C@@H:48]([C:50]([13CH3:7])([CH3:8])[CH2:28][O:71][O:72]([OH:66])(=[O:67])[O:70][CH2:27][C@H:36]([C:26](=[NH:54])[PH2:74])[CH2:51][SH:75])[OH:64])=[O:65])=[O:60])=[O:56])[O:69][13CH3:10])[OH:63])[O:68][CH3:9])[C:40]([CH2:24][C@@H:39]([C@@H:33]([CH3:6])[C@@H:46]([C:32]([CH3:5])=[CH:21][C@@H:34]1[CH2:12][CH2:13][C@H:37]([NH2:55])[C@@H:41]([OH:59])[CH2:23]1)[OH:62])[OH:57])=[O:58]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:FkbA-Product metacycM:FkbA-Product	(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--[FkbA polyketide synthase]