type I lipoteichoic acid

Properties Image MNX_ID MNXM169353 reference metacycM:Type-I-LTA formula C37H62N2O36P3*3 global charge -2 mol weight   InChIKey   InChI   SMILES [*]OC[C@H](COP(=O)([O-])OC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)[C@@H](C)[NH3+])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C40H73N2O36P3/c1-17(41)37(56)74-24(14-71-81(61,62)69-12-22(9-63-5)75-38-28(42-18(2)44)32(51)29(48)25(6-43)76-38)13-70-79(57,58)67-7-21(47)8-68-80(59,60)72-16-27-31(50)34(53)36(55)40(78-27)66-15-26-30(49)33(52)35(54)39(77-26)65-11-23(73-20(4)46)10-64-19(3)45/h17,21-36,38-40,43,47-55H,6-16,41H2,1-5H3,(H,42,44)(H,57,58)(H,59,60)(H,61,62)/t17-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,38+,39-,40-/m1/s1/i3+1,4+1,5+1 SMILES (mnx) [CH3:1][C@H:17]([C:37](=[O:56])[O:74][C@@H:24]([CH2:13][O:70][P:79]([OH:57])(=[O:58])[O:67][CH2:7][C@H:21]([CH2:8][O:68][P:80]([OH:59])(=[O:60])[O:72][CH2:16][C@@H:27]1[C@@H:31]([OH:50])[C@H:34]([OH:53])[C@@H:36]([OH:55])[C@H:40]([O:66][CH2:15][C@@H:26]2[C@@H:30]([OH:49])[C@H:33]([OH:52])[C@@H:35]([OH:54])[C@H:39]([O:65][CH2:11][C@@H:23]([CH2:10][O:64][C:19]([13CH3:3])=[O:45])[O:73][C:20]([13CH3:4])=[O:46])[O:77]2)[O:78]1)[OH:47])[CH2:14][O:71][P:81]([OH:61])(=[O:62])[O:69][CH2:12][C@@H:22]([CH2:9][O:63][13CH3:5])[O:75][C@@H:38]1[C@H:28]([N:42]=[C:18]([CH3:2])[OH:44])[C@@H:32]([OH:51])[C@H:29]([OH:48])[C@@H:25]([CH2:6][OH:43])[O:76]1)[NH2:41]

Parent-child relations graph

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