Molecule ID: 161828

IUPAC Name: (2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

Description: The molecule is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an Escherichia coli metabolite.

SMILES: O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO

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

InChI: InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 514.0 Ų
- LogP: -13.6