(2Z,4Z,8E,10E,12E,14E)-3,5-dihydroxy-2,4,8,10,12,14-hexamethyl-15-(4-nitrophenyl)pentadeca-2,4,8,10,12,14-hexaenoyl-[spectinabilin polyketide synthase]

Properties Image MNX_ID MNXM743841 reference metacycM:CPD-21833 formula C41H56N4O13PS*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(O)/C(C)=C(\O)CC/C(C)=C/C(C)=C/C(C)=C/C(C)=C/C1=CC=C([N+](=O)[O-])C=C1)C([*])=O MNX internals InChI (mnx) InChI=1/C43H63N4O13PS/c1-27(21-28(2)22-29(3)23-30(4)24-34-12-14-35(15-13-34)47(55)56)11-16-37(49)31(5)39(51)32(6)42(54)62-20-19-45-38(50)17-18-46-41(53)40(52)43(8,9)26-60-61(57,58)59-25-36(44-10)33(7)48/h12-15,21-24,36,40,44,49,51-52H,11,16-20,25-26H2,1-10H3,(H,45,50)(H,46,53)(H,57,58)/b27-21+,28-22+,29-23+,30-24+,37-31-,39-32-/t36-,40-/m0/s1/i7+1,10+1 SMILES (mnx) [CH3:1]/[C:27]([CH2:11][CH2:16]/[C:37](=[C:31]([CH3:5])/[C:39](=[C:32](\[CH3:6])[C:42](=[O:54])[S:62][CH2:20][CH2:19][N:45]=[C:38]([CH2:17][CH2:18][N:46]=[C:41]([C@@H:40]([C:43]([CH3:8])([CH3:9])[CH2:26][O:60][P:61]([OH:57])(=[O:58])[O:59][CH2:25][C@@H:36]([C:33]([13CH3:7])=[O:48])[NH:44][13CH3:10])[OH:52])[OH:53])[OH:50])[OH:51])[OH:49])=[CH:21]\[C:28]([CH3:2])=[CH:22]\[C:29]([CH3:3])=[CH:23]\[C:30]([CH3:4])=[CH:24]\[C:34]1=[CH:13][CH:15]=[C:35]([N+:47]([O-:55])=[O:56])[CH:14]=[CH:12]1

Parent-child relations graph

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