a nascent peptidoglycan (meso-DAP containing)

Properties Image MNX_ID MNXM166800 reference metacycM:CPD-18807 formula C129H203N14O47P2* global charge -6 mol weight   InChIKey   InChI   SMILES [*]O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[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)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[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)[O-])C(=O)[O-])[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]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO MNX internals InChI (mnx) InChI=1/C130H212N14O47P2/c1-70(2)36-24-37-71(3)38-25-39-72(4)40-26-41-73(5)42-27-43-74(6)44-28-45-75(7)46-29-47-76(8)48-30-49-77(9)50-31-51-78(10)52-32-53-79(11)54-33-55-80(12)64-65-180-192(175,176)191-193(177,178)190-130-106(140-90(22)152)114(182-86(18)118(160)134-82(14)116(158)144-96(126(173)174)61-63-102(154)142-94(59-35-57-92(132)124(169)170)120(162)136-84(16)122(165)166)112(100(69-148)186-130)189-128-104(138-88(20)150)108(156)110(98(67-146)184-128)187-129-105(139-89(21)151)113(111(99(68-147)185-129)188-127-103(137-87(19)149)107(155)109(179-23)97(66-145)183-127)181-85(17)117(159)133-81(13)115(157)143-95(125(171)172)60-62-101(153)141-93(58-34-56-91(131)123(167)168)119(161)135-83(15)121(163)164/h36,38,40,42,44,46,48,50,52,54,64,81-86,91-100,103-114,127-130,145-148,155-156H,24-35,37,39,41,43,45,47,49,51,53,55-63,65-69,131-132H2,1-23H3,(H,133,159)(H,134,160)(H,135,161)(H,136,162)(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,157)(H,144,158)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)/b71-38+,72-40+,73-42-,74-44-,75-46-,76-48-,77-50-,78-52-,79-54-,80-64-/t81-,82-,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+,127-,128-,129-,130+/m0/s1/i23+1 SMILES (mnx) [CH3:1][C:70]([CH3:2])=[CH:36][CH2:24][CH2:37]/[C:71]([CH3:3])=[CH:38]/[CH2:25][CH2:39]/[C:72]([CH3:4])=[CH:40]/[CH2:26][CH2:41]/[C:73]([CH3:5])=[CH:42]\[CH2:27][CH2:43]/[C:74]([CH3:6])=[CH:44]\[CH2:28][CH2:45]/[C:75]([CH3:7])=[CH:46]\[CH2:29][CH2:47]/[C:76]([CH3:8])=[CH:48]\[CH2:30][CH2:49]/[C:77]([CH3:9])=[CH:50]\[CH2:31][CH2:51]/[C:78]([CH3:10])=[CH:52]\[CH2:32][CH2:53]/[C:79]([CH3:11])=[CH:54]\[CH2:33][CH2:55]/[C:80]([CH3:12])=[CH:64]\[CH2:65][O:180][P:192]([OH:175])(=[O:176])[O:191][P:193]([OH:177])(=[O:178])[O:190][C@@H:130]1[C@H:106]([N:140]=[C:90]([CH3:22])[OH:152])[C@@H:114]([O:182][C@H:86]([CH3:18])[C:118](=[N:134][C@@H:82]([CH3:14])[C:116](=[N:144][C@H:96]([CH2:61][CH2:63][C:102](=[N:142][C@@H:94]([CH2:59][CH2:35][CH2:57][C@H:92]([C:124](=[O:169])[OH:170])[NH2:132])[C:120](=[N:136][C@H:84]([CH3:16])[C:122](=[O:165])[OH:166])[OH:162])[OH:154])[C:126](=[O:173])[OH:174])[OH:158])[OH:160])[C@H:112]([O:189][C@H:128]2[C@H:104]([N:138]=[C:88]([CH3:20])[OH:150])[C@@H:108]([OH:156])[C@H:110]([O:187][C@H:129]3[C@H:105]([N:139]=[C:89]([CH3:21])[OH:151])[C@@H:113]([O:181][C@H:85]([CH3:17])[C:117](=[N:133][C@@H:81]([CH3:13])[C:115](=[N:143][C@H:95]([CH2:60][CH2:62][C:101](=[N:141][C@@H:93]([CH2:58][CH2:34][CH2:56][C@H:91]([C:123](=[O:167])[OH:168])[NH2:131])[C:119](=[N:135][C@H:83]([CH3:15])[C:121](=[O:163])[OH:164])[OH:161])[OH:153])[C:125](=[O:171])[OH:172])[OH:157])[OH:159])[C@H:111]([O:188][C@H:127]4[C@H:103]([N:137]=[C:87]([CH3:19])[OH:149])[C@@H:107]([OH:155])[C@H:109]([O:179][13CH3:23])[C@@H:97]([CH2:66][OH:145])[O:183]4)[C@@H:99]([CH2:68][OH:147])[O:185]3)[C@@H:98]([CH2:67][OH:146])[O:184]2)[C@@H:100]([CH2:69][OH:148])[O:186]1

Parent-child relations graph

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