Molecule ID: 124202055

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,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-[(2-aminoacetyl)amino]-4,5-dihydroxyoxan-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 8 (O67) lipopolysaccharide (LPS) core region.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[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[C@H]8OC[C@H](N)[C@H](O)[C@H]8O)O[C@@](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]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H]([C@H](CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)OP(=O)(O)OCCN)[C@H]5O)O[C@@H]4C(=O)O)[C@H](N=C(O)CN)[C@@H](O)[C@@H]3O)O[C@H]([C@H](O)CO)[C@@H](O)[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][Ring2][S][O][C@@H1][C@@H1][Branch3][Ring1][Ring1][=Branch1][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][Branch2][N][=C][Branch1][C][O][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][O][Ring1][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][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/C93H158N5O78P/c1-19(107)97-35-42(122)39(119)30(13-105)155-79(35)168-73-51(131)49(129)63(24(111)9-101)160-87(73)153-17-32-41(121)43(123)36(98-34(116)6-95)80(157-32)166-71-58(138)75(170-88-74(52(132)50(130)64(161-88)25(112)10-102)169-84-56(136)46(126)48(128)62(159-84)23(110)8-100)89(172-77(71)78(141)142)165-70-57(137)68(33(176-177(148,149)154-3-2-94)18-152-82-54(134)45(125)47(127)61(158-82)22(109)7-99)163-85(59(70)139)167-72-60(140)86(162-66(27(114)12-104)76(72)171-83-55(135)44(124)40(120)31(14-106)156-83)164-69-29(173-93(91(145)146)4-21(108)38(118)65(175-93)26(113)11-103)5-92(147,90(143)144)174-67(69)28(115)16-151-81-53(133)37(117)20(96)15-150-81/h20-33,35-77,79-89,99-106,108-115,117-140,147H,2-18,94-96H2,1H3,(H,97,107)(H,98,116)(H,141,142)(H,143,144)(H,145,146)(H,148,149)/t20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+,33-,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-,79+,80+,81+,82-,83-,84+,85+,86+,87-,88+,89-,92+,93+/m0/s1

Molecular Properties:
- Polar Surface Area: 1360.0 Ų
- LogP: -37.9