Molecule ID: 146170787

IUPAC Name: (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-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)-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 one [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeat (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](CO)[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][#Branch2][=Branch1][C][O][C@@H1][O][C@H1][Branch2][Branch2][P][C][O][C@@H1][O][C@H1][Branch2][#Branch1][N][C][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][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=Branch1][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C68H121N2O36P/c1-5-7-9-11-13-15-17-19-21-23-25-27-46(75)93-31-39(99-47(76)28-26-24-22-20-18-16-14-12-10-8-6-2)32-94-66-59(86)56(83)51(78)42(103-66)33-95-67-60(87)57(84)52(79)43(104-67)34-96-68-61(88)58(85)53(80)44(105-68)35-97-107(91,92)98-36-45-54(81)62(49(70-38(4)74)65(102-45)101-41(30-72)63(89)90)106-64-48(69-37(3)73)55(82)50(77)40(29-71)100-64/h39-45,48-62,64-68,71-72,77-88H,5-36H2,1-4H3,(H,69,73)(H,70,74)(H,89,90)(H,91,92)/t39-,40-,41-,42-,43-,44-,45-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59-,60-,61-,62-,64-,65+,66-,67-,68-/m1/s1

Molecular Properties:
- Polar Surface Area: 579.0 Ų
- LogP: 0.1