1.0 2010-04-08 22:15:02 UTC 2018-05-29 01:46:38 UTC FDB020453 Hoduloside VI Constituent of Hovenia dulcis (raisin tree) Hoduloside VI C41H68O14 784.9702 784.460906884 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one 154971-10-5 CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O InChI=1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+ VBKOGDDRGMIPNJ-MDWZMJQESA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds 16-oxosteroids Acetals Cyclic ketones Hydrocarbon derivatives Hydroxysteroids Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides Tertiary alcohols 16-oxosteroid 20-hydroxysteroid 25-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroid Steroidal glycoside Tertiary alcohol Triterpenoid logp 1.32 ALOGPS logs -3.80 ALOGPS solubility 1.25e-01 g/l ALOGPS logp 0.53 ChemAxon pka_strongest_acidic 11.93 ChemAxon pka_strongest_basic -3 ChemAxon iupac 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one ChemAxon average_mass 784.9702 ChemAxon mono_mass 784.460906884 ChemAxon smiles CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(CO)C(O)C(O)C2O)CC1=O ChemAxon formula C41H68O14 ChemAxon inchi InChI=1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+ ChemAxon inchikey VBKOGDDRGMIPNJ-MDWZMJQESA-N ChemAxon polar_surface_area 236.06 ChemAxon refractivity 198.82 ChemAxon polarizability 86.57 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 309199 Specdb::MsMs 309200 Specdb::MsMs 309201 Specdb::MsMs 353560 Specdb::MsMs 353561 Specdb::MsMs 353562 Specdb::MsMs 2754472 Specdb::MsMs 2754473 Specdb::MsMs 2754474 Specdb::MsMs 2951787 Specdb::MsMs 2951788 Specdb::MsMs 2951789 Specdb::CMs 785867 Specdb::CMs 785868 Specdb::CMs 785869 Specdb::CMs 785870 Specdb::CMs 785871 Specdb::CMs 785872 Specdb::CMs 785873 Specdb::CMs 785874 Specdb::CMs 785875 Specdb::CMs 785876 Specdb::CMs 785877 Specdb::CMs 785878 Specdb::CMs 785879 Specdb::CMs 785880 Specdb::CMs 785881 Specdb::CMs 785882 Specdb::CMs 785883 Specdb::CMs 785884 Specdb::CMs 785885 Specdb::CMs 785886 Specdb::CMs 785887 Specdb::CMs 785888 HMDB40658 #<Reference:0x000055ce321dd110>