1.0 2010-04-08 22:10:01 UTC 2019-11-26 03:06:18 UTC FDB012161 beta-Sitosterol 3-O-beta-D-galactopyranoside Constituent of Hibiscus sabdariffa (roselle) leaves. beta-Sitosterol 3-O-beta-D-galactopyranoside is found in herbs and spices. C35H60O6 576.8473 576.438989652 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 55057-29-9 CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3 NPJICTMALKLTFW-UHFFFAOYSA-N belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Psoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Coumarans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumaran Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Psoralen Pyran Pyranone logp 5.71 ALOGPS logs -5.31 ALOGPS solubility 2.85e-03 g/l ALOGPS melting_point Mp 275-277° logp 6.07 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 576.8473 ChemAxon mono_mass 576.438989652 ChemAxon smiles CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C ChemAxon formula C35H60O6 ChemAxon inchi InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3 ChemAxon inchikey NPJICTMALKLTFW-UHFFFAOYSA-N ChemAxon polar_surface_area 99.38 ChemAxon refractivity 162.18 ChemAxon polarizability 70.13 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24001 Specdb::CMs 43603 Specdb::MsMs 7661 Specdb::MsMs 7662 Specdb::MsMs 7663 Specdb::MsMs 10982 Specdb::MsMs 10983 Specdb::MsMs 10984 Specdb::MsMs 12089 Specdb::MsMs 12090 Specdb::MsMs 12091 Specdb::MsMs 14333 Specdb::MsMs 14334 Specdb::MsMs 14335 Specdb::MsMs 17654 Specdb::MsMs 17655 Specdb::MsMs 17656 Specdb::MsMs 18761 Specdb::MsMs 18762 Specdb::MsMs 18763 Specdb::MsMs 2278355 Specdb::MsMs 2278356 Specdb::MsMs 2278357 Specdb::MsMs 3087799 Specdb::MsMs 3087800 Specdb::MsMs 3087801 HMDB33949 #<Reference:0x000055ac40207aa0> Herbs and Spices Unknown generic