Brucella abortus O antigen (A form)

Properties Image MNX_ID MNXM1134174 reference metacycM:CPD2B4Q-3 formula C124H199N8O49P2* global charge -2 mol weight   InChIKey   InChI   SMILES [*]O[C@@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]4[C@@H](O[C@@H]5[C@@H](O[C@@H]6[C@@H](O[C@@H]7[C@@H](O[C@@H]8[C@H](O)[C@@H](O[C@@H]9[C@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](C)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]%10NC(C)=O)O[C@H](CO)[C@H]9O)O[C@H](CO)[C@H]8O)O[C@H](C)[C@@H](NC=O)[C@@H]7O)O[C@H](C)[C@@H](NC=O)[C@@H]6O)O[C@H](C)[C@@H](NC=O)[C@@H]5O)O[C@H](C)[C@@H](NC=O)[C@@H]4O)O[C@H](C)[C@@H](NC=O)[C@@H]3O)O[C@H](C)[C@@H](NC=O)[C@@H]2O)O[C@H](C)[C@@H](NC=O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C125H204N8O49P2/c1-64(2)33-23-34-65(3)35-24-36-66(4)37-25-38-67(5)39-26-40-68(6)41-27-42-69(7)43-28-44-70(8)45-29-46-71(9)47-30-48-72(10)49-31-50-73(11)51-32-52-74(12)53-54-161-183(156,157)182-184(158,159)181-116-93(133-83(21)143)106(94(144)82(20)169-116)172-117-104(154)107(95(145)84(55-134)170-117)173-118-105(155)108(96(146)85(56-135)171-118)174-120-110(98(148)87(127-58-137)76(14)163-120)176-122-112(100(150)89(129-60-139)78(16)165-122)178-124-114(102(152)91(131-62-141)80(18)167-124)180-125-115(103(153)92(132-63-142)81(19)168-125)179-123-113(101(151)90(130-61-140)79(17)166-123)177-121-111(99(149)88(128-59-138)77(15)164-121)175-119-109(160-22)97(147)86(126-57-136)75(13)162-119/h33,35,37,39,41,43,45,47,49,51,53,57-63,75-82,84-125,134-135,144-155H,23-32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-22H3,(H,126,136)(H,127,137)(H,128,138)(H,129,139)(H,130,140)(H,131,141)(H,132,142)(H,133,143)(H,156,157)(H,158,159)/b65-35+,66-37+,67-39-,68-41-,69-43-,70-45-,71-47-,72-49-,73-51-,74-53-/t75-,76-,77-,78-,79-,80-,81-,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123-,124-,125-/m1/s1/i22+1 SMILES (mnx) [CH3:1][C:64]([CH3:2])=[CH:33][CH2:23][CH2:34]/[C:65]([CH3:3])=[CH:35]/[CH2:24][CH2:36]/[C:66]([CH3:4])=[CH:37]/[CH2:25][CH2:38]/[C:67]([CH3:5])=[CH:39]\[CH2:26][CH2:40]/[C:68]([CH3:6])=[CH:41]\[CH2:27][CH2:42]/[C:69]([CH3:7])=[CH:43]\[CH2:28][CH2:44]/[C:70]([CH3:8])=[CH:45]\[CH2:29][CH2:46]/[C:71]([CH3:9])=[CH:47]\[CH2:30][CH2:48]/[C:72]([CH3:10])=[CH:49]\[CH2:31][CH2:50]/[C:73]([CH3:11])=[CH:51]\[CH2:32][CH2:52]/[C:74]([CH3:12])=[CH:53]\[CH2:54][O:161][P:183]([OH:156])(=[O:157])[O:182][P:184]([OH:158])(=[O:159])[O:181][C@H:116]1[C@H:93]([N:133]=[C:83]([CH3:21])[OH:143])[C@@H:106]([O:172][C@@H:117]2[C@@H:104]([OH:154])[C@@H:107]([O:173][C@@H:118]3[C@@H:105]([OH:155])[C@@H:108]([O:174][C@@H:120]4[C@@H:110]([O:176][C@@H:122]5[C@@H:112]([O:178][C@@H:124]6[C@@H:114]([O:180][C@@H:125]7[C@@H:115]([O:179][C@@H:123]8[C@@H:113]([O:177][C@@H:121]9[C@@H:111]([O:175][C@@H:119]%10[C@@H:109]([O:160][13CH3:22])[C@@H:97]([OH:147])[C@H:86]([N:126]=[CH:57][OH:136])[C@@H:75]([CH3:13])[O:162]%10)[C@@H:99]([OH:149])[C@H:88]([N:128]=[CH:59][OH:138])[C@@H:77]([CH3:15])[O:164]9)[C@@H:101]([OH:151])[C@H:90]([N:130]=[CH:61][OH:140])[C@@H:79]([CH3:17])[O:166]8)[C@@H:103]([OH:153])[C@H:92]([N:132]=[CH:63][OH:142])[C@@H:81]([CH3:19])[O:168]7)[C@@H:102]([OH:152])[C@H:91]([N:131]=[CH:62][OH:141])[C@@H:80]([CH3:18])[O:167]6)[C@@H:100]([OH:150])[C@H:89]([N:129]=[CH:60][OH:139])[C@@H:78]([CH3:16])[O:165]5)[C@@H:98]([OH:148])[C@H:87]([N:127]=[CH:58][OH:137])[C@@H:76]([CH3:14])[O:163]4)[C@H:96]([OH:146])[C@@H:85]([CH2:56][OH:135])[O:171]3)[C@H:95]([OH:145])[C@@H:84]([CH2:55][OH:134])[O:170]2)[C@H:94]([OH:144])[C@@H:82]([CH3:20])[O:169]1

Parent-child relations graph

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