{"pubchem_id": 130796, "iupac_name": "(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde", "common_name": "Picrocrocin", "smile": "CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O", "molecular_weight": 330.377, "hbd_count": 4, "hba_count": 7, "num_rotatablebonds": 4, "complexity": 473.0, "topological_polor_surfacearea": 116.0, "monoisotopic_mass": 330.168, "exact_mass": 330.168, "xlogp": "-0.5", "charge": 0, "heavy_atom_count": 23, "atom_stereo_count": 6, "defined_atom_stereocenter_count": 6, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "138-55-6", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@alkene@heterocyclic compound", "inchi": "InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1", "volume3d": "245.7", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "405", "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}