1.0 2010-04-08 22:13:48 UTC 2019-11-26 03:16:20 UTC FDB018569 (R)-Byakangelicin 2'-glucoside Constituent of angelica Angelica archangelica root. (R)-Byakangelicin 2'-glucoside is found in fats and oils, herbs and spices, and green vegetables. (R)-Byakangelicin 2'-glucoside (R)-Byakangelicin 2'-O-b-D-glucopyranoside (R)-Byakangelicin 2'-O-b-D-glucoside C23H28O12 496.4612 496.15807636 9-(3-hydroxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one 9-(3-hydroxy-3-methyl-2-{[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(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2 InChI=1S/C23H28O12/c1-23(2,29)13(34-22-17(28)16(27)15(26)12(8-24)33-22)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(25)35-20(10)21/h4-7,12-13,15-17,22,24,26-29H,8-9H2,1-3H3 STMLLOJFOZJAEK-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 Tertiary 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 Tertiary alcohol logp 0.13 ALOGPS logs -2.43 ALOGPS solubility 1.82e+00 g/l ALOGPS melting_point Mp 111-114° logp -0.77 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 9-(3-hydroxy-3-methyl-2-{[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(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2 ChemAxon formula C23H28O12 ChemAxon inchi InChI=1S/C23H28O12/c1-23(2,29)13(34-22-17(28)16(27)15(26)12(8-24)33-22)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(25)35-20(10)21/h4-7,12-13,15-17,22,24,26-29H,8-9H2,1-3H3 ChemAxon inchikey STMLLOJFOZJAEK-UHFFFAOYSA-N ChemAxon polar_surface_area 177.51 ChemAxon refractivity 117.04 ChemAxon polarizability 48.8 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23774 Specdb::CMs 46246 Specdb::CMs 149134 Specdb::MsMs 62877 Specdb::MsMs 62878 Specdb::MsMs 62879 Specdb::MsMs 119697 Specdb::MsMs 119698 Specdb::MsMs 119699 Specdb::MsMs 2432968 Specdb::MsMs 2432969 Specdb::MsMs 2432970 Specdb::MsMs 2502683 Specdb::MsMs 2502684 Specdb::MsMs 2502685 Specdb::NmrOneD 30962 Specdb::NmrOneD 30963 Specdb::NmrOneD 30964 Specdb::NmrOneD 30965 Specdb::NmrOneD 30966 Specdb::NmrOneD 30967 Specdb::NmrOneD 30968 Specdb::NmrOneD 30969 Specdb::NmrOneD 30970 Specdb::NmrOneD 30971 Specdb::NmrOneD 30972 Specdb::NmrOneD 30973 Specdb::NmrOneD 30974 Specdb::NmrOneD 30975 Specdb::NmrOneD 30976 Specdb::NmrOneD 30977 Specdb::NmrOneD 30978 Specdb::NmrOneD 30979 Specdb::NmrOneD 30980 Specdb::NmrOneD 30981 HMDB39070 #<Reference:0x000055ce32cbf498> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic