1.0 2016-09-30 22:54:14 UTC 2020-04-22 15:10:41 UTC BMDB0002336 BMDB02336 Biflorin 6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromone 6,9-Dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-BC)pyran-7,8-dione C16H18O9 354.3087 354.095082174 5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one biflorin 89701-85-9 CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O1 InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1 XTZWWMZDVUKEDJ-SPEJKDPOSA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids C-glycosyl compounds Chromones Dialkyl ethers Heteroaromatic compounds Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Ether Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Monosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid Aromatic heteropolycyclic compounds chromones chromones Solid logp -0.72 ALOGPS logs -1.43 ALOGPS logp -0.84 ChemAxon pka_strongest_acidic 6.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one ChemAxon average_mass 354.3087 ChemAxon mono_mass 354.095082174 ChemAxon smiles CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O1 ChemAxon formula C16H18O9 ChemAxon inchi InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1 ChemAxon inchikey XTZWWMZDVUKEDJ-SPEJKDPOSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 84.19 ChemAxon polarizability 33.17 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 122298 Specdb::NmrOneD 122299 Specdb::NmrOneD 122300 Specdb::NmrOneD 122301 Specdb::NmrOneD 122302 Specdb::NmrOneD 122303 Specdb::NmrOneD 122304 Specdb::NmrOneD 122305 Specdb::NmrOneD 122306 Specdb::NmrOneD 122307 Specdb::NmrOneD 122308 Specdb::NmrOneD 122309 Specdb::NmrOneD 122310 Specdb::NmrOneD 122311 Specdb::NmrOneD 122312 Specdb::NmrOneD 122313 Specdb::NmrOneD 122314 Specdb::NmrOneD 122315 Specdb::NmrOneD 122316 Specdb::NmrOneD 122317 Specdb::MsMs 295489 Specdb::MsMs 295490 Specdb::MsMs 295491 Specdb::MsMs 336499 Specdb::MsMs 336500 Specdb::MsMs 336501 Specdb::MsMs 2287704 Specdb::MsMs 2287705 Specdb::MsMs 2287706 Specdb::MsMs 2648517 Specdb::MsMs 2648518 Specdb::MsMs 2648519 Specdb::CMs 13400 Specdb::CMs 38372 Specdb::CMs 149489 Specdb::CMs 149490 Specdb::CMs 149492 Specdb::CMs 149494 Specdb::CMs 171697 Specdb::CMs 279729 C08996 390528 FDB001390 441959 563990 C00002417