a 2-(long-chain fatty acyl)-3-mycolipenoyl-trehalose

Properties Image MNX_ID MNXM164422 reference metacycM:CPD-18565 formula C53H96O13*2 global charge 0 mol weight   InChIKey   InChI   SMILES [*]CCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCC[*] MNX internals InChI (mnx) InChI=1/C55H102O13/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(63)67-51-48(60)45(40-57)65-55(68-54-50(62)49(61)47(59)44(39-56)64-54)52(51)66-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h38,41-42,44-45,47-52,54-57,59-62H,6-37,39-40H2,1-5H3/b43-38+/t41-,42-,44+,45+,47+,48+,49-,50+,51-,52+,54+,55+/m0/s1/i1+1,2+1 SMILES (mnx) [13CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C@H:41]([CH3:3])[CH2:37][C@H:42]([CH3:4])/[CH:38]=[C:43](\[CH3:5])[C:53](=[O:63])[O:67][C@H:51]1[C@H:48]([OH:60])[C@@H:45]([CH2:40][OH:57])[O:65][C@H:55]([O:68][C@@H:54]2[C@H:50]([OH:62])[C@@H:49]([OH:61])[C@H:47]([OH:59])[C@@H:44]([CH2:39][OH:56])[O:64]2)[C@@H:52]1[O:66][C:46]([CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:23][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][13CH3:2])=[O:58]

Parent-child relations graph

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