Molecule ID: 146170790

IUPAC Name: (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[[(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]-6-[(1R)-1-carboxy-2-hydroxyethoxy]-3-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)-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 three [(->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](COP(=O)(O)OC[C@H]8O[C@H](O[C@H](CO)C(=O)O)[C@H](N=C(C)O)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9N=C(C)O)[C@@H]8O)[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][Branch3][Ring1][Ring1][C][C][O][C@@H1][O][C@H1][Branch2][P][=N][C][O][C@@H1][O][C@H1][Branch2][S][Branch2][C][O][C@@H1][O][C@H1][Branch2][#C][Ring1][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][N][=Branch1][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][N][=C][Branch1][C][C][O][C@@H1][Ring2][Branch2][N][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch2][N][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch2][#Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C106H183N6O68P3/c1-9-11-13-15-17-19-21-23-25-27-29-31-66(123)155-37-53(165-67(124)32-30-28-26-24-22-20-18-16-14-12-10-2)38-156-104-89(140)86(137)77(128)58(175-104)39-157-105-90(141)87(138)78(129)59(176-105)40-158-106-91(142)88(139)79(130)62(177-106)43-161-183(153,154)164-46-65-82(133)94(73(112-52(8)122)103(174-65)169-57(36-116)97(147)148)180-100-70(109-49(5)119)85(136)76(127)61(171-100)42-160-182(151,152)163-45-64-81(132)93(72(111-51(7)121)102(173-64)168-56(35-115)96(145)146)179-99-69(108-48(4)118)84(135)75(126)60(170-99)41-159-181(149,150)162-44-63-80(131)92(71(110-50(6)120)101(172-63)167-55(34-114)95(143)144)178-98-68(107-47(3)117)83(134)74(125)54(33-113)166-98/h53-65,68-94,98-106,113-116,125-142H,9-46H2,1-8H3,(H,107,117)(H,108,118)(H,109,119)(H,110,120)(H,111,121)(H,112,122)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,98-,99-,100-,101+,102+,103+,104-,105-,106-/m1/s1

Molecular Properties:
- Polar Surface Area: 1120.0 Ų
- LogP: -11.7