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

(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/c1ccc([N+](=O)[O-])cc1)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:26]([CH2:9][CH2:14]/[C:35](=[C:30]([CH3:5])/[C:37](=[C:31](\[CH3:6])[C:40](=[O:52])[O:60][CH2:18][CH2:17][CH2:43][C:36]([CH2:15][CH2:16][NH:44][C:39]([C@@H:38]([C:41]([13CH3:7])([CH3:8])[CH2:25][O:58][O:59](=[O-:55])([OH:56])[O:57][CH2:24][C@@H:33]([C:23](=[NH:46])[PH2:61])[CH2:42][SH:62])[OH:50])=[O:51])=[O:48])[OH:49])[NH3+:47])=[CH:19]/[C:27]([CH3:2])=[CH:20]\[C:28]([CH3:3])=[CH:21]\[C:29]([CH3:4])=[CH:22]/[c:32]1[13cH:10][cH:12][c:34]([N:45]([OH:53])=[O:54])[cH:13][cH:11]1

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:CPD-21833 metacycM:CPD-21833	(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]