polyisoprenyl-wall teichoic acid (B. subtilis W23)

Properties Image MNX_ID MNXM165077 reference metacycM:CPD-19310 formula C88H147N3O34P4* global charge -3 mol weight   InChIKey   InChI   SMILES [*]C[C@H](OC(=O)[C@@H](C)[NH3+])[C@H](O)[C@@H](COP(=O)([O-])OC[C@@H](O)COP(=O)([O-])O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)O[C@@H]1CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C89H153N3O34P4/c1-17-71(118-86(105)67(14)90)78(99)75(122-89-83(104)82(103)79(100)72(50-93)119-89)55-117-127(106,107)115-53-70(98)54-116-128(108,109)124-85-74(52-95)120-87(76(81(85)102)91-68(15)96)123-84-73(51-94)121-88(77(80(84)101)92-69(16)97)125-130(112,113)126-129(110,111)114-49-48-66(13)47-27-46-65(12)45-26-44-64(11)43-25-42-63(10)41-24-40-62(9)39-23-38-61(8)37-22-36-60(7)35-21-34-59(6)33-20-32-58(5)31-19-30-57(4)29-18-28-56(2)3/h28,30,32,34,36,38,40,42,44,46,48,67,70-85,87-89,93-95,98-104H,17-27,29,31,33,35,37,39,41,43,45,47,49-55,90H2,1-16H3,(H,91,96)(H,92,97)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/b57-30+,58-32+,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-/t67-,70-,71+,72-,73-,74-,75-,76+,77-,78+,79-,80-,81-,82+,83-,84?,85-,87+,88-,89+/m1/s1/i1+1 SMILES (mnx) [13CH3:1][CH2:17][C@@H:71]([C@@H:78]([C@@H:75]([CH2:55][O:117][P:127]([OH:106])(=[O:107])[O:115][CH2:53][C@H:70]([CH2:54][O:116][P:128]([OH:108])(=[O:109])[O:124][C@@H:85]1[C@@H:74]([CH2:52][OH:95])[O:120][C@@H:87]([O:123][CH:84]2[C@@H:73]([CH2:51][OH:94])[O:121][C@H:88]([O:125][P:130]([OH:112])(=[O:113])[O:126][P:129]([OH:110])(=[O:111])[O:114][CH2:49]/[CH:48]=[C:66](/[CH3:13])[CH2:47][CH2:27]/[CH:46]=[C:65](/[CH3:12])[CH2:45][CH2:26]/[CH:44]=[C:64](/[CH3:11])[CH2:43][CH2:25]/[CH:42]=[C:63](/[CH3:10])[CH2:41][CH2:24]/[CH:40]=[C:62](/[CH3:9])[CH2:39][CH2:23]/[CH:38]=[C:61](/[CH3:8])[CH2:37][CH2:22]/[CH:36]=[C:60](/[CH3:7])[CH2:35][CH2:21]/[CH:34]=[C:59](/[CH3:6])[CH2:33][CH2:20]/[CH:32]=[C:58](\[CH3:5])[CH2:31][CH2:19]/[CH:30]=[C:57](\[CH3:4])[CH2:29][CH2:18][CH:28]=[C:56]([CH3:2])[CH3:3])[C@H:77]([N:92]=[C:69]([CH3:16])[OH:97])[C@H:80]2[OH:101])[C@@H:76]([N:91]=[C:68]([CH3:15])[OH:96])[C@H:81]1[OH:102])[OH:98])[O:122][C@H:89]1[C@H:83]([OH:104])[C@@H:82]([OH:103])[C@H:79]([OH:100])[C@@H:72]([CH2:50][OH:93])[O:119]1)[OH:99])[O:118][C:86]([C@@H:67]([CH3:14])[NH2:90])=[O:105]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0