1.0 2010-04-08 22:15:45 UTC 2018-05-29 01:51:44 UTC FDB021531 Hovenidulcioside B1 Constituent of Hovenia dulcis (raisin tree) Hovenidulcioside B1 C44H70O16 855.017 854.466386192 3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate 3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate 174902-16-0 CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1 InChI=1S/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3 CMTXBVHDOWHMEA-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Disaccharides Diterpene lactones Diterpenoids Gamma butyrolactones Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Tricarboxylic acids and derivatives Abeoabietane diterpenoid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Disaccharide Diterpene glycoside Diterpene lactone Diterpenoid Gamma butyrolactone Glycosyl compound Hydrocarbon derivative Lactone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Polyol Primary alcohol Secondary alcohol Tetrahydrofuran Tricarboxylic acid or derivatives logp 2.21 ALOGPS logs -4.11 ALOGPS solubility 6.69e-02 g/l ALOGPS melting_point Mp 177-180° logp 2.02 ChemAxon pka_strongest_acidic 12.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate ChemAxon average_mass 855.017 ChemAxon mono_mass 854.466386192 ChemAxon smiles CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1 ChemAxon formula C44H70O16 ChemAxon inchi InChI=1S/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3 ChemAxon inchikey CMTXBVHDOWHMEA-UHFFFAOYSA-N ChemAxon polar_surface_area 237.2 ChemAxon refractivity 208.77 ChemAxon polarizability 91.74 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 13 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12320 Specdb::MsMs 12321 Specdb::MsMs 12322 Specdb::MsMs 18992 Specdb::MsMs 18993 Specdb::MsMs 18994 Specdb::MsMs 2466659 Specdb::MsMs 2466660 Specdb::MsMs 2466661 Specdb::MsMs 2496296 Specdb::MsMs 2496297 Specdb::MsMs 2496298 HMDB41548 #<Reference:0x000055ce32b0ec98>