hepta-acyl lipid A (E. coli)

Properties Image MNX_ID MNXM737467 reference chebi:87048 formula C110H204N2O26P2 global charge -4 mol weight 2032.778 InChIKey VOXDTCSXQHOYKC-XGEOUJBZSA-J InChI InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/p-4/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 SMILES CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC MNX internals InChI (mnx) InChI=1/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 SMILES (mnx) [CH3:1][CH2:8][CH2:15][CH2:22][CH2:29][CH2:36][CH2:43][CH2:45][CH2:46][CH2:48][CH2:55][CH2:62][CH2:68][CH2:75][CH2:82][C:98](=[O:117])[O:130][C@H:91]([CH2:78][CH2:71][CH2:64][CH2:57][CH2:50][CH2:39][CH2:32][CH2:25][CH2:18][CH2:11][CH3:4])[CH2:85][C:96](=[N:111][C@@H:103]1[C@@H:107]([O:135][C:101]([CH2:84][C@@H:90]([CH2:77][CH2:70][CH2:63][CH2:56][CH2:49][CH2:38][CH2:31][CH2:24][CH2:17][CH2:10][CH3:3])[OH:114])=[O:120])[C@H:105]([OH:122])[C@@H:95]([CH2:89][O:129][C@H:109]2[C@H:104]([N:112]=[C:97]([CH2:86][C@@H:92]([CH2:79][CH2:72][CH2:65][CH2:58][CH2:51][CH2:40][CH2:33][CH2:26][CH2:19][CH2:12][CH3:5])[O:131][C:99]([CH2:81][CH2:74][CH2:67][CH2:60][CH2:53][CH2:42][CH2:35][CH2:28][CH2:21][CH2:14][CH3:7])=[O:118])[OH:116])[C@@H:108]([O:136][C:102]([CH2:87][C@@H:93]([CH2:80][CH2:73][CH2:66][CH2:59][CH2:52][CH2:41][CH2:34][CH2:27][CH2:20][CH2:13][CH3:6])[O:132][C:100]([CH2:83][CH2:76][CH2:69][CH2:61][CH2:54][CH2:47][CH2:44][CH2:37][CH2:30][CH2:23][CH2:16][CH2:9][CH3:2])=[O:119])=[O:121])[C@H:106]([O:137][P:139]([OH:123])([OH:124])=[O:125])[C@@H:94]([CH2:88][OH:113])[O:133]2)[O:134][C@@H:110]1[O:138][P:140]([OH:126])([OH:127])=[O:128])[OH:115]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 1