The molecule is a branched thirteen-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O[C@H]3[C@@H](O[C@@H]4[C@@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)[C@@H](O[C@H]7[C@@H]([C@H](O)CO)O[C@@](OC[C@H]8O[C@@H](OC[C@H]9O[C@H](OP(=O)(O)O)[C@H](N)[C@@H](O)[C@@H]9O)[C@H](N)[C@@H](O)[C@@H]8OP(=O)(O)O)(C(=O)O)C[C@H]7O[C@]7(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O7)O[C@H]([C@@H](O)CO)[C@H]6OP(=O)(O)O)O[C@H]([C@@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5OP(=O)(O)O)O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch3][Ring1][Branch1][=Branch1][O][C@H1][C@@H1][Branch3][Ring1][C][N][O][C@H1][C@@H1][Branch2][P][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][=C][=C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][O][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][Ring2][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Branch1][#Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][=N][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring2][N][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@H1][Ring2][=Branch1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@H1][Ring2][Branch2][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][=Branch2][S][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch2][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][O][P][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][N][N][O]
InChI: InChI=1S/C87H151N3O83P4/c1-17(100)90-35-45(116)37(108)25(8-95)149-75(35)165-70-54(125)63(160-78-53(124)47(118)39(110)27(10-97)151-78)29(12-99)153-83(70)166-69-49(120)40(111)28(11-98)152-82(69)162-66-42(113)31(15-147-76-51(122)46(117)38(109)26(9-96)150-76)155-79(55(66)126)163-68-57(128)81(159-61(72(68)172-176(139,140)141)23(106)13-145-77-52(123)48(119)50(121)58(157-77)19(102)4-91)164-67-56(127)80(158-60(21(104)6-93)71(67)171-175(136,137)138)161-65-24(167-87(85(131)132)2-18(101)36(107)59(168-87)20(103)5-92)3-86(84(129)130,169-62(65)22(105)7-94)148-16-32-64(170-174(133,134)135)44(115)34(89)73(156-32)146-14-30-41(112)43(114)33(88)74(154-30)173-177(142,143)144/h18-83,91-99,101-128H,2-16,88-89H2,1H3,(H,90,100)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)(H2,139,140,141)(H2,142,143,144)/t18-,19+,20-,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,86-,87-/m1/s1
Topological polar surface area: 1400.0
XLogP: -37.4