a 3'-(hydroxy)phthioceranyl-2'-palmitoyl(stearoyl)-2-O-sulfo-alpha,alpha-trehalose

Properties Image MNX_ID MNXM164183 reference metacycM:CPD-18714 formula C53H94O16S*5 global charge -1 mol weight   InChIKey   InChI   SMILES [*]CCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1OC(=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@H]([*])[C@@H]([*])[C@H]([*])CC[*] MNX internals InChI (mnx) InChI=1/C58H110O16S/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-28-49(61)71-55-53(51(63)48(36-60)70-58(55)73-57-54(74-75(66,67)68)52(64)50(62)47(35-59)69-57)72-56(65)44(10)34-41(7)32-39(5)30-37(3)29-38(4)31-40(6)33-43(9)46(12)45(11)42(8)27-14-2/h37-48,50-55,57-60,62-64H,13-36H2,1-12H3,(H,66,67,68)/t37-,38+,39-,40+,41-,42+,43+,44-,45-,46-,47+,48+,50+,51+,52-,53-,54+,55+,57+,58+/m0/s1/i1+1,2+1,8+1,11+1,12+1 SMILES (mnx) [13CH3:1][CH2:13][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][C:49](=[O:61])[O:71][C@@H:55]1[C@@H:53]([O:72][C:56]([C@@H:44]([CH3:10])[CH2:34][C@@H:41]([CH3:7])[CH2:32][C@@H:39]([CH3:5])[CH2:30][C@@H:37]([CH3:3])[CH2:29][C@@H:38]([CH3:4])[CH2:31][C@@H:40]([CH3:6])[CH2:33][C@@H:43]([CH3:9])[C@H:46]([13CH3:12])[C@@H:45]([13CH3:11])[C@H:42]([13CH3:8])[CH2:27][CH2:14][13CH3:2])=[O:65])[C@H:51]([OH:63])[C@@H:48]([CH2:36][OH:60])[O:70][C@@H:58]1[O:73][C@@H:57]1[C@H:54]([O:74][S:75]([OH:66])(=[O:67])=[O:68])[C@@H:52]([OH:64])[C@H:50]([OH:62])[C@@H:47]([CH2:35][OH:59])[O:69]1

Parent-child relations graph

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