Molecule ID: 146170791

IUPAC Name: (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-2-[(1R)-1-carboxy-2-hydroxyethoxy]-6-[[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-hydroxyoxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3-hydroxypropanoic acid

Description: The molecule is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and two [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.

SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP(=O)(O)OC[C@H]4O[C@H](O[C@H](CO)C(=O)O)[C@H](N=C(C)O)[C@@H](O[C@H]5O[C@H](COP(=O)(O)OC[C@H]6O[C@H](O[C@H](CO)C(=O)O)[C@H](N=C(C)O)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N=C(C)O)[C@@H]6O)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC

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

InChI: InChI=1S/C87H152N4O52P2/c1-7-9-11-13-15-17-19-21-23-25-27-29-56(99)124-34-46(132-57(100)30-28-26-24-22-20-18-16-14-12-10-8-2)35-125-85-74(113)71(110)64(103)50(139-85)36-126-86-75(114)72(111)65(104)51(140-86)37-127-87-76(115)73(112)66(105)53(141-87)39-129-145(122,123)131-41-55-68(107)78(61(91-45(6)98)84(138-55)135-49(33-94)80(118)119)143-82-59(89-43(4)96)70(109)63(102)52(136-82)38-128-144(120,121)130-40-54-67(106)77(60(90-44(5)97)83(137-54)134-48(32-93)79(116)117)142-81-58(88-42(3)95)69(108)62(101)47(31-92)133-81/h46-55,58-78,81-87,92-94,101-115H,7-41H2,1-6H3,(H,88,95)(H,89,96)(H,90,97)(H,91,98)(H,116,117)(H,118,119)(H,120,121)(H,122,123)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74-,75-,76-,77-,78-,81-,82-,83+,84+,85-,86-,87-/m1/s1

Molecular Properties:
- Polar Surface Area: 849.0 Ų
- LogP: -5.8