Molecule ID: 134160290

IUPAC Name: [(2R,3S,4S,5S)-5-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

Description: The molecule is a tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. It derives from a myo-inositol.

SMILES: O=P(O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C26H45O25P/c27-1-5-12(31)22(26(47-5)44-3-7-10(29)19(38)24(48-7)43-2-6-9(28)18(37)23(40)46-6)50-25-20(39)11(30)8(49-25)4-45-52(41,42)51-21-16(35)14(33)13(32)15(34)17(21)36/h5-40H,1-4H2,(H,41,42)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14-,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+,25+,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 404.0 Ų
- LogP: -10.4