Molecule ID: 56598467

IUPAC Name: (E)-3-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-2-hydroxy-3-phenylprop-2-enoic acid

Description: The molecule is a 2-oxo monocarboxylic acid. It has a role as a metabolite. It derives from a pyruvic acid.

SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](/C(=C(/O)C(=O)O)c3ccccc3)C[C@H]21

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

InChI: InChI=1S/C25H28O12/c1-2-12-13-8-15(17(19(28)22(31)32)11-6-4-3-5-7-11)35-23(33)14(13)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/b19-17+/t12-,13+,15-,16-,18-,20+,21-,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 0.7