Molecule ID: 91849364

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)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 13 lipopolysaccharide (LPS) core region. Structural variations can occur: the alpha-LD-Hep substituent linked (1->7) to alpha-LD-Hep6PEtn may be further substituted (1->7) by a beta-D-GalAN residue; if so, then the [alpha-LD-Hep-(1->2)-alpha-DD-Hep branch linked (1->2) to alpha-D-GalA may be absent.

SMILES: NCCOP(=O)(O)O[C@@H](CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@@H]([C@H](O)CO[C@H]4OC[C@H](N)[C@H](O)[C@H]4O)O[C@@](O)(C(=O)O)C[C@H]3O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

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

InChI: InChI=1S/C76H130N3O66P/c77-1-2-126-146(121,122)145-26(14-125-66-41(107)34(100)36(102)48(129-66)17(88)5-80)54-44(110)56(135-72-60(45(111)57(62(141-72)63(114)115)136-64-27(79)32(98)30(96)24(10-85)127-64)139-71-59(39(105)38(104)50(131-71)19(90)7-82)138-68-43(109)35(101)37(103)49(130-68)18(89)6-81)46(112)69(133-54)137-58-47(113)70(132-52(21(92)9-84)61(58)140-67-42(108)33(99)31(97)25(11-86)128-67)134-55-23(142-76(74(118)119)3-16(87)29(95)51(144-76)20(91)8-83)4-75(120,73(116)117)143-53(55)22(93)13-124-65-40(106)28(94)15(78)12-123-65/h15-62,64-72,80-113,120H,1-14,77-79H2,(H,114,115)(H,116,117)(H,118,119)(H,121,122)/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-,64+,65+,66-,67-,68+,69+,70+,71+,72-,75+,76+/m0/s1

Molecular Properties:
- Polar Surface Area: 1150.0 Ų
- LogP: -32.9