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

a C40-hydroxyphthioceranyl-[(hydroxy)phthioceranic acid synthase]

Properties Image MNX_ID MNXM167365 reference metacycM:C40-hydroxyphthioceranyl-PKS2 formula C54H103N3O10PS*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@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)C([*])=O MNX internals InChI (mnx) InChI=1/C56H110N3O10PS/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-51(61)47(8)37-45(6)35-43(4)33-41(2)32-42(3)34-44(5)36-46(7)38-48(9)55(65)71-31-30-58-52(62)28-29-59-54(64)53(63)56(11,12)40-69-70(66,67)68-39-50(57-13)49(10)60/h41-48,50-51,53,57,61,63H,14-40H2,1-13H3,(H,58,62)(H,59,64)(H,66,67)/t41-,42+,43-,44+,45-,46+,47-,48+,50+,51-,53+/m1/s1/i10+1,13+1 SMILES (mnx) [CH3:1][C:14]([CH3:2])([CH2:9][CH2:25][C:26]([CH3:22])(=[CH2:23])[CH2:24][CH2:8][13CH:10]([C:7](=[CH2:18])[CH3:28])[CH2:15][CH3:29])[C@@H:12]([13C:13]([CH2:17][CH2:4][CH2:3][C:11]([CH2:16][CH2:5][CH2:6][CH2:27][O:69]([O:67]([CH3:38])[NH:59][O:65]([CH3:36])[NH:57][O:63]([CH3:34])[CH2:55][O:61]([CH3:32])[CH2:53][O:60]([CH3:31])[CH2:54][O:62]([CH3:33])[CH2:56][O:64]([CH3:35])[NH:58][O:66]([CH3:37])[O:68]([CH2:52][CH2:51][CH2:50][CH2:49][CH2:48][CH2:47][CH2:46][CH2:45][CH2:44][CH2:43][CH2:42][CH2:41][CH2:40][CH2:39][CH3:30])[PH2:70])=[S:71])=[CH2:19])=[CH2:21])[CH3:20]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:C40-hydroxyphthioceranyl-PKS2 metacycM:C40-hydroxyphthioceranyl-PKS2	a C40-hydroxyphthioceranyl-[(hydroxy)phthioceranic acid synthase]
seed.compound:cpd36949 seedM:cpd36949	C40-hydroxyphthioceranyl-PKS2
seedM:M_cpd36949	secondary/obsolete/fantasy identifier