1.0 2010-04-08 22:13:47 UTC 2019-11-26 03:16:20 UTC FDB018568 (R)-Byakangelicin 3'-glucoside Constituent of angelica root. (R)-Byakangelicin 3'-glucoside is found in fats and oils, herbs and spices, and green vegetables. (R)-Byakangelicin 3'-glucoside (R)-Byakangelicin 3'-O-b-D-glucopyranoside (R)-Byakangelicin 3'-O-b-D-glucoside C23H28O12 496.4612 496.15807636 9-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one 9-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxyfuro[3,2-g]chromen-7-one 617-45-8 COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2 InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(26)34-20(10)21/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3 CVNASKZTCXDBBE-UHFFFAOYSA-N belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. 5-methoxypsoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Alkyl aryl ethers Anisoles Benzofurans Furans Heteroaromatic compounds Hexoses Hydrocarbon derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran 5-methoxypsoralen Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Ether Furan Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Pyranone Secondary alcohol logp 0.18 ALOGPS logs -2.48 ALOGPS solubility 1.63e+00 g/l ALOGPS melting_point Mp 170-173° logp -0.77 ChemAxon pka_strongest_acidic 12.17 ChemAxon pka_strongest_basic -3 ChemAxon iupac 9-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one ChemAxon average_mass 496.4612 ChemAxon mono_mass 496.15807636 ChemAxon smiles COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2 ChemAxon formula C23H28O12 ChemAxon inchi InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(26)34-20(10)21/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3 ChemAxon inchikey CVNASKZTCXDBBE-UHFFFAOYSA-N ChemAxon polar_surface_area 177.51 ChemAxon refractivity 117.04 ChemAxon polarizability 49.14 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 106137 Specdb::MsMs 106138 Specdb::MsMs 106139 Specdb::MsMs 172806 Specdb::MsMs 172807 Specdb::MsMs 172808 Specdb::MsMs 2311991 Specdb::MsMs 2311992 Specdb::MsMs 2311993 Specdb::MsMs 2650637 Specdb::MsMs 2650638 Specdb::MsMs 2650639 Specdb::CMs 11536 Specdb::CMs 46245 Specdb::CMs 174668 Specdb::NmrOneD 30942 Specdb::NmrOneD 30943 Specdb::NmrOneD 30944 Specdb::NmrOneD 30945 Specdb::NmrOneD 30946 Specdb::NmrOneD 30947 Specdb::NmrOneD 30948 Specdb::NmrOneD 30949 Specdb::NmrOneD 30950 Specdb::NmrOneD 30951 Specdb::NmrOneD 30952 Specdb::NmrOneD 30953 Specdb::NmrOneD 30954 Specdb::NmrOneD 30955 Specdb::NmrOneD 30956 Specdb::NmrOneD 30957 Specdb::NmrOneD 30958 Specdb::NmrOneD 30959 Specdb::NmrOneD 30960 Specdb::NmrOneD 30961 HMDB39069 #<Reference:0x000055ce31e47870> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic