Molecule ID: 126456451

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[(2R,3S,4R,5R,6R)-4-[(2S,3S,4S,5S,6S)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-3-amino-4-hydroxyoxan-2-yl]oxy-6-carboxy-3-[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-2-[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-carboxy-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region.

SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO[C@H]6OC[C@H](N)[C@H](O)[C@H]6O)O[C@@](O)(C(=O)O)C[C@H]5O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O[C@H]([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]([C@H](CO[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)OP(=O)(O)OCCN)[C@H]3O)O[C@@H]2C(=O)O)[C@H](N)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O

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

InChI: InChI=1S/C92H155N4O77P/c1-19(105)96-36-42(119)66(160-82-53(130)43(120)39(116)30(12-102)151-82)32(14-104)153-79(36)159-67-33(17-146-20(2)106)154-78(35(95)41(67)118)164-71-57(134)74(167-87-73(50(127)49(126)62(157-87)25(110)9-99)166-84-55(132)46(123)48(125)61(156-84)24(109)8-98)88(169-76(71)77(137)138)163-70-56(133)68(34(173-174(144,145)150-4-3-93)18-149-81-52(129)45(122)47(124)60(155-81)23(108)7-97)161-85(58(70)135)165-72-59(136)86(158-64(27(112)11-101)75(72)168-83-54(131)44(121)40(117)31(13-103)152-83)162-69-29(170-92(90(141)142)5-22(107)38(115)63(172-92)26(111)10-100)6-91(143,89(139)140)171-65(69)28(113)16-148-80-51(128)37(114)21(94)15-147-80/h21-76,78-88,97-104,107-136,143H,3-18,93-95H2,1-2H3,(H,96,105)(H,137,138)(H,139,140)(H,141,142)(H,144,145)/t21-,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-,78+,79+,80+,81-,82-,83-,84+,85+,86+,87+,88-,91+,92+/m0/s1

Molecular Properties:
- Polar Surface Area: 1320.0 Ų
- LogP: -36.6