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

Properties Image MNX_ID MNXM147993 reference metacycM:CPD-17932 formula C129H201N14O47P2*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]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](CCC[C@H](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)N[C@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]1NC(C)=O MNX internals InChI (mnx) InChI=1/C132H216N14O47P2/c1-72(2)38-26-39-73(3)40-27-41-74(4)42-28-43-75(5)44-29-45-76(6)46-30-47-77(7)48-31-49-78(8)50-32-51-79(9)52-33-53-80(10)54-34-55-81(11)56-35-57-82(12)66-67-183-194(176,177)193-195(178,179)192-132-108(141-92(22)154)116(114(102(71-150)189-132)191-131-106(139-90(20)152)110(158)112(181-24)100(69-148)188-131)185-88(18)121(163)135-84(14)118(160)146-98(128(174)175)63-65-104(156)143-95(123(165)137-86(16)124(166)167)60-37-61-96(126(170)171)144-119(161)85(15)136-122(164)94(59-36-58-93(133)125(168)169)142-103(155)64-62-97(127(172)173)145-117(159)83(13)134-120(162)87(17)184-115-107(140-91(21)153)129(182-25)186-101(70-149)113(115)190-130-105(138-89(19)151)109(157)111(180-23)99(68-147)187-130/h38,40,42,44,46,48,50,52,54,56,66,83-88,93-102,105-116,129-132,147-150,157-158H,26-37,39,41,43,45,47,49,51,53,55,57-65,67-71,133H2,1-25H3,(H,134,162)(H,135,163)(H,136,164)(H,137,165)(H,138,151)(H,139,152)(H,140,153)(H,141,154)(H,142,155)(H,143,156)(H,144,161)(H,145,159)(H,146,160)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)/b73-40+,74-42+,75-44-,76-46-,77-48-,78-50-,79-52-,80-54-,81-56-,82-66-/t83-,84-,85+,86+,87+,88+,93+,94-,95-,96+,97+,98+,99+,100+,101+,102+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,129+,130-,131-,132+/m0/s1/i23+1,24+1,25+1 SMILES (mnx) [CH3:1][C:72]([CH3:2])=[CH:38][CH2:26][CH2:39]/[C:73]([CH3:3])=[CH:40]/[CH2:27][CH2:41]/[C:74]([CH3:4])=[CH:42]/[CH2:28][CH2:43]/[C:75]([CH3:5])=[CH:44]\[CH2:29][CH2:45]/[C:76]([CH3:6])=[CH:46]\[CH2:30][CH2:47]/[C:77]([CH3:7])=[CH:48]\[CH2:31][CH2:49]/[C:78]([CH3:8])=[CH:50]\[CH2:32][CH2:51]/[C:79]([CH3:9])=[CH:52]\[CH2:33][CH2:53]/[C:80]([CH3:10])=[CH:54]\[CH2:34][CH2:55]/[C:81]([CH3:11])=[CH:56]\[CH2:35][CH2:57]/[C:82]([CH3:12])=[CH:66]\[CH2:67][O:183][P:194]([OH:176])(=[O:177])[O:193][P:195]([OH:178])(=[O:179])[O:192][C@@H:132]1[C@H:108]([N:141]=[C:92]([CH3:22])[OH:154])[C@@H:116]([O:185][C@H:88]([CH3:18])[C:121](=[N:135][C@@H:84]([CH3:14])[C:118](=[N:146][C@H:98]([CH2:63][CH2:65][C:104](=[N:143][C@@H:95]([CH2:60][CH2:37][CH2:61][C@H:96]([C:126](=[O:170])[OH:171])[N:144]=[C:119]([C@@H:85]([CH3:15])[N:136]=[C:122]([C@H:94]([CH2:59][CH2:36][CH2:58][C@H:93]([C:125](=[O:168])[OH:169])[NH2:133])[N:142]=[C:103]([CH2:64][CH2:62][C@H:97]([C:127](=[O:172])[OH:173])[N:145]=[C:117]([C@H:83]([CH3:13])[N:134]=[C:120]([C@@H:87]([CH3:17])[O:184][C@@H:115]2[C@@H:107]([N:140]=[C:91]([CH3:21])[OH:153])[C@H:129]([O:182][13CH3:25])[O:186][C@H:101]([CH2:70][OH:149])[C@H:113]2[O:190][C@H:130]2[C@H:105]([N:138]=[C:89]([CH3:19])[OH:151])[C@@H:109]([OH:157])[C@H:111]([O:180][13CH3:23])[C@@H:99]([CH2:68][OH:147])[O:187]2)[OH:162])[OH:159])[OH:155])[OH:164])[OH:161])[C:123](=[N:137][C@H:86]([CH3:16])[C:124](=[O:166])[OH:167])[OH:165])[OH:156])[C:128](=[O:174])[OH:175])[OH:160])[OH:163])[C@H:114]([O:191][C@H:131]2[C@H:106]([N:139]=[C:90]([CH3:20])[OH:152])[C@@H:110]([OH:158])[C@H:112]([O:181][13CH3:24])[C@@H:100]([CH2:69][OH:148])[O:188]2)[C@@H:102]([CH2:71][OH:150])[O:189]1

Parent-child relations graph

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