1.0 2010-04-08 22:11:11 UTC 2019-11-26 03:09:46 UTC FDB014281 Phlorin Isolated from thyme (Thymus vulgaris) and from citrus fruit. Proposed marker for adulteration of orange juice with peel. Phlorin is found in many foods, some of which are pummelo, grapefruit, citrus, and sweet orange. Phlorin C12H16O8 288.2506 288.084517488 2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 28217-60-9 OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2 WXTPOHDTGNYFSB-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Primary alcohols Resorcinols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Hexose monosaccharide Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Resorcinol Secondary alcohol logp -1.45 ALOGPS logs -0.91 ALOGPS solubility 3.51e+01 g/l ALOGPS melting_point Mp 231-233° logp -1.2 ChemAxon pka_strongest_acidic 9.17 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 288.2506 ChemAxon mono_mass 288.084517488 ChemAxon smiles OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O ChemAxon formula C12H16O8 ChemAxon inchi InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2 ChemAxon inchikey WXTPOHDTGNYFSB-UHFFFAOYSA-N ChemAxon polar_surface_area 139.84 ChemAxon refractivity 64.15 ChemAxon polarizability 26.8 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12029 Specdb::MsMs 12030 Specdb::MsMs 12031 Specdb::MsMs 18701 Specdb::MsMs 18702 Specdb::MsMs 18703 Specdb::MsMs 2758554 Specdb::MsMs 2758555 Specdb::MsMs 2758556 Specdb::MsMs 2950605 Specdb::MsMs 2950606 Specdb::MsMs 2950607 Specdb::CMs 16520 Specdb::CMs 44433 Specdb::CMs 146312 Specdb::NmrOneD 131978 Specdb::NmrOneD 131979 Specdb::NmrOneD 131980 Specdb::NmrOneD 131981 Specdb::NmrOneD 131982 Specdb::NmrOneD 131983 Specdb::NmrOneD 131984 Specdb::NmrOneD 131985 Specdb::NmrOneD 131986 Specdb::NmrOneD 131987 Specdb::NmrOneD 131988 Specdb::NmrOneD 131989 Specdb::NmrOneD 131990 Specdb::NmrOneD 131991 Specdb::NmrOneD 131992 Specdb::NmrOneD 131993 Specdb::NmrOneD 131994 Specdb::NmrOneD 131995 Specdb::NmrOneD 131996 Specdb::NmrOneD 131997 HMDB35589 52560 #<Reference:0x000055ce32cd1fd0> Citrus Unknown generic Fruit juice Type 2 specific Grapefruit Type 1 specific Citrus X paradisi 37656 5.733333 5.733333429 5.733333429 mg/100 g Herbs and Spices Unknown generic Lemon Type 1 specific Citrus limon 2708 4.3 4.300000191 4.300000191 mg/100 g Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 0.0 0.0 0.0 mg/100 g Pummelo Type 1 specific Citrus maxima 37334 9.1 9.100000381 9.100000381 mg/100 g Sweet orange Type 1 specific Citrus sinensis 2711 2.221429 2.221428573 2.221428573 mg/100 g