Molecule ID: 45266821

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-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]-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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-carboxy-6-[(1R)-1,2-dihydroxyethyl]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, 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 at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653.

SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O[C@H]5O[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](OP(=O)(O)O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8N)[C@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O

SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch3][Ring1][Ring1][#Branch2][C][O][C@@H1][O][C@H1][Branch2][P][=N][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][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][C@@H1][Branch2][=N][#C][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][O][=C][O][C@H1][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][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Branch2][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][S][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][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][N][C@H1][Ring2][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][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][Branch1][=Branch1][O][C@@H1][Ring2][#Branch1][Ring2][O][C@@H1][Ring2][Branch2][Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][#Branch2][Ring2][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring2][O][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][O][P][O]

InChI: InChI=1S/C79H139N3O77P4/c80-29-39(105)33(99)22(7-87)136-67(29)148-59-38(104)26(11-91)140-75(65(59)152-74-62(44(110)35(101)24(9-89)139-74)151-70-47(113)42(108)34(100)23(8-88)137-70)147-58-37(103)25(10-90)138-71(48(58)114)149-61-50(116)73(145-54(64(61)158-162(127,128)129)20(97)12-133-69-46(112)43(109)45(111)51(143-69)16(93)3-83)150-60-49(115)72(144-53(18(95)5-85)63(60)157-161(124,125)126)146-57-21(153-79(77(119)120)1-15(92)32(98)52(154-79)17(94)4-84)2-78(76(117)118,155-55(57)19(96)6-86)135-14-28-56(156-160(121,122)123)41(107)31(82)66(142-28)134-13-27-36(102)40(106)30(81)68(141-27)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,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-,78-,79-/m1/s1

Molecular Properties:
- Polar Surface Area: 1320.0 Ų
- LogP: -37.2