7-O-[2-aminoethoxy(hydroxy)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA (E. coli)

Properties Image MNX_ID MNXM20438 reference chebi:87107 formula C86H154N3O40P3 global charge -6 mol weight 1963.081 InChIKey KRXYYUZJVIKNHD-FSGBJRFRSA-H InChI InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-6/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 SMILES CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OP(=O)([O-])OCC[NH3+])O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC MNX internals InChI (mnx) InChI=1/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 SMILES (mnx) [CH3:1][CH2:5][CH2:9][CH2:13][CH2:17][CH2:21][CH2:25][CH2:29][CH2:33][CH2:37][CH2:41][C@H:57]([CH2:47][C:67](=[N:88][C@@H:71]1[C@@H:79]([O:122][C:69]([CH2:49][C@@H:59]([CH2:43][CH2:39][CH2:35][CH2:31][CH2:27][CH2:23][CH2:19][CH2:15][CH2:11][CH2:7][CH3:3])[OH:94])=[O:100])[C@H:75]([OH:104])[C@@H:65]([CH2:55][O:117][C@H:81]2[C@H:72]([N:89]=[C:68]([CH2:48][C@@H:58]([CH2:42][CH2:38][CH2:34][CH2:30][CH2:26][CH2:22][CH2:18][CH2:14][CH2:10][CH2:6][CH3:2])[OH:93])[OH:99])[C@@H:80]([O:123][C:70]([CH2:50][C@@H:60]([CH2:44][CH2:40][CH2:36][CH2:32][CH2:28][CH2:24][CH2:20][CH2:16][CH2:12][CH2:8][CH3:4])[OH:95])=[O:101])[C@H:78]([O:128][P:130]([OH:109])([OH:110])=[O:111])[C@@H:66]([CH2:56][O:118][C@:85]3([C:83](=[O:105])[OH:106])[CH2:52][C@@H:63]([O:124][C@:86]4([C:84](=[O:107])[OH:108])[CH2:51][C@@H:61]([OH:96])[C@@H:73]([OH:102])[C@@H:77]([C@@H:64]([CH2:54][OH:91])[O:127][P:132]([OH:115])(=[O:116])[O:119][CH2:46][CH2:45][NH2:87])[O:126]4)[C@@H:74]([OH:103])[C@@H:76]([C@@H:62]([CH2:53][OH:90])[OH:97])[O:125]3)[O:121]2)[O:120][C@@H:82]1[O:129][P:131]([OH:112])([OH:113])=[O:114])[OH:98])[OH:92]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 1