a nascent peptidoglycan with (L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate) tripeptide

Properties Image MNX_ID MNXM147991 reference metacycM:CPD-17968 formula C89H141N6O26P2* global charge -4 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)[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]2CO)O[C@@H]1CO MNX internals InChI (mnx) InChI=1/C90H148N6O26P2/c1-57(2)29-18-30-58(3)31-19-32-59(4)33-20-34-60(5)35-21-36-61(6)37-22-38-62(7)39-23-40-63(8)41-24-42-64(9)43-25-44-65(10)45-26-46-66(11)47-27-48-67(12)53-54-116-123(111,112)122-124(113,114)121-90-79(94-71(16)100)83(82(76(56-98)119-90)120-89-78(93-70(15)99)80(102)81(115-17)75(55-97)118-89)117-69(14)85(104)92-68(13)84(103)96-74(88(109)110)51-52-77(101)95-73(87(107)108)50-28-49-72(91)86(105)106/h29,31,33,35,37,39,41,43,45,47,53,68-69,72-76,78-83,89-90,97-98,102H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-56,91H2,1-17H3,(H,92,104)(H,93,99)(H,94,100)(H,95,101)(H,96,103)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-53-/t68-,69+,72+,73-,74+,75+,76+,78+,79+,80+,81+,82+,83+,89-,90+/m0/s1/i17+1 SMILES (mnx) [CH3:1][C:57]([CH3:2])=[CH:29][CH2:18][CH2:30]/[C:58]([CH3:3])=[CH:31]/[CH2:19][CH2:32]/[C:59]([CH3:4])=[CH:33]/[CH2:20][CH2:34]/[C:60]([CH3:5])=[CH:35]\[CH2:21][CH2:36]/[C:61]([CH3:6])=[CH:37]\[CH2:22][CH2:38]/[C:62]([CH3:7])=[CH:39]\[CH2:23][CH2:40]/[C:63]([CH3:8])=[CH:41]\[CH2:24][CH2:42]/[C:64]([CH3:9])=[CH:43]\[CH2:25][CH2:44]/[C:65]([CH3:10])=[CH:45]\[CH2:26][CH2:46]/[C:66]([CH3:11])=[CH:47]\[CH2:27][CH2:48]/[C:67]([CH3:12])=[CH:53]\[CH2:54][O:116][P:123]([OH:111])(=[O:112])[O:122][P:124]([OH:113])(=[O:114])[O:121][C@@H:90]1[C@H:79]([N:94]=[C:71]([CH3:16])[OH:100])[C@@H:83]([O:117][C@H:69]([CH3:14])[C:85](=[N:92][C@@H:68]([CH3:13])[C:84](=[N:96][C@H:74]([CH2:51][CH2:52][C:77](=[N:95][C@@H:73]([CH2:50][CH2:28][CH2:49][C@H:72]([C:86](=[O:105])[OH:106])[NH2:91])[C:87](=[O:107])[OH:108])[OH:101])[C:88](=[O:109])[OH:110])[OH:103])[OH:104])[C@H:82]([O:120][C@H:89]2[C@H:78]([N:93]=[C:70]([CH3:15])[OH:99])[C@@H:80]([OH:102])[C@H:81]([O:115][13CH3:17])[C@@H:75]([CH2:55][OH:97])[O:118]2)[C@@H:76]([CH2:56][OH:98])[O:119]1

Parent-child relations graph

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