a nascent peptidoglycan with L,D cross links (meso-diaminopimelate containing)

Properties Image MNX_ID MNXM147994 reference metacycM:CPD-17947 formula C126H196N13O46P2*3 global charge -6 mol weight   InChIKey   InChI   SMILES [*]O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]2[C@@H](NC(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)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)C(=O)[O-])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C129H211N13O46P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-178-189(171,172)188-190(173,174)187-129-106(137-90(21)150)114(112(100(70-146)184-129)186-128-104(135-88(19)148)108(154)110(176-23)98(68-144)183-128)180-86(17)118(158)132-83(14)116(156)141-96(125(169)170)62-64-102(152)139-93(58-35-57-91(130)122(163)164)120(160)142-94(123(165)166)60-36-59-92(119(159)133-84(15)121(161)162)138-101(151)63-61-95(124(167)168)140-115(155)82(13)131-117(157)85(16)179-113-105(136-89(20)149)126(177-24)181-99(69-145)111(113)185-127-103(134-87(18)147)107(153)109(175-22)97(67-143)182-127/h37,39,41,43,45,47,49,51,53,55,65,82-86,91-100,103-114,126-129,143-146,153-154H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,130H2,1-24H3,(H,131,157)(H,132,158)(H,133,159)(H,134,147)(H,135,148)(H,136,149)(H,137,150)(H,138,151)(H,139,152)(H,140,155)(H,141,156)(H,142,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86+,91+,92-,93-,94+,95+,96+,97+,98+,99+,100+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,126+,127-,128-,129+/m0/s1/i22+1,23+1,24+1 SMILES (mnx) [CH3:1][C:71]([CH3:2])=[CH:37][CH2:25][CH2:38]/[C:72]([CH3:3])=[CH:39]/[CH2:26][CH2:40]/[C:73]([CH3:4])=[CH:41]/[CH2:27][CH2:42]/[C:74]([CH3:5])=[CH:43]\[CH2:28][CH2:44]/[C:75]([CH3:6])=[CH:45]\[CH2:29][CH2:46]/[C:76]([CH3:7])=[CH:47]\[CH2:30][CH2:48]/[C:77]([CH3:8])=[CH:49]\[CH2:31][CH2:50]/[C:78]([CH3:9])=[CH:51]\[CH2:32][CH2:52]/[C:79]([CH3:10])=[CH:53]\[CH2:33][CH2:54]/[C:80]([CH3:11])=[CH:55]\[CH2:34][CH2:56]/[C:81]([CH3:12])=[CH:65]\[CH2:66][O:178][P:189]([OH:171])(=[O:172])[O:188][P:190]([OH:173])(=[O:174])[O:187][C@@H:129]1[C@H:106]([N:137]=[C:90]([CH3:21])[OH:150])[C@@H:114]([O:180][C@H:86]([CH3:17])[C:118](=[N:132][C@@H:83]([CH3:14])[C:116](=[N:141][C@H:96]([CH2:62][CH2:64][C:102](=[N:139][C@@H:93]([CH2:58][CH2:35][CH2:57][C@H:91]([C:122](=[O:163])[OH:164])[NH2:130])[C:120](=[N:142][C@H:94]([CH2:60][CH2:36][CH2:59][C@@H:92]([C:119](=[N:133][C@H:84]([CH3:15])[C:121](=[O:161])[OH:162])[OH:159])[N:138]=[C:101]([CH2:63][CH2:61][C@H:95]([C:124](=[O:167])[OH:168])[N:140]=[C:115]([C@H:82]([CH3:13])[N:131]=[C:117]([C@@H:85]([CH3:16])[O:179][C@@H:113]2[C@@H:105]([N:136]=[C:89]([CH3:20])[OH:149])[C@H:126]([O:177][13CH3:24])[O:181][C@H:99]([CH2:69][OH:145])[C@H:111]2[O:185][C@H:127]2[C@H:103]([N:134]=[C:87]([CH3:18])[OH:147])[C@@H:107]([OH:153])[C@H:109]([O:175][13CH3:22])[C@@H:97]([CH2:67][OH:143])[O:182]2)[OH:157])[OH:155])[OH:151])[C:123](=[O:165])[OH:166])[OH:160])[OH:152])[C:125](=[O:169])[OH:170])[OH:156])[OH:158])[C@H:112]([O:186][C@H:128]2[C@H:104]([N:135]=[C:88]([CH3:19])[OH:148])[C@@H:108]([OH:154])[C@H:110]([O:176][13CH3:23])[C@@H:98]([CH2:68][OH:144])[O:183]2)[C@@H:100]([CH2:70][OH:146])[O:184]1

Parent-child relations graph

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