1.0 2010-04-08 22:15:02 UTC 2018-05-29 01:46:38 UTC FDB020455 Hoduloside VIII Constituent of Hovenia dulcis (raisin tree) Hoduloside VIII C46H76O18 917.0848 916.503165628 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}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-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one 154971-12-7 CC(C)(O)\C=C\CC(C)(O)C1C2CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C2(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1=O InChI=1S/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3/b13-8+ RDSYZBZVCGNHLV-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 Disaccharides Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Steroidal glycosides Tertiary alcohols 16-oxosteroid 20-hydroxysteroid 25-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Secondary alcohol Steroid Steroidal glycoside Tertiary alcohol Triterpenoid logp 0.67 ALOGPS logs -3.31 ALOGPS solubility 4.51e-01 g/l ALOGPS logp -0.61 ChemAxon pka_strongest_acidic 11.77 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}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 917.0848 ChemAxon mono_mass 916.503165628 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(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1=O ChemAxon formula C46H76O18 ChemAxon inchi InChI=1S/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3/b13-8+ ChemAxon inchikey RDSYZBZVCGNHLV-MDWZMJQESA-N ChemAxon polar_surface_area 294.98 ChemAxon refractivity 225.27 ChemAxon polarizability 99.63 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324823 Specdb::MsMs 324824 Specdb::MsMs 324825 Specdb::MsMs 373330 Specdb::MsMs 373331 Specdb::MsMs 373332 Specdb::MsMs 3043159 Specdb::MsMs 3043160 Specdb::MsMs 3043161 Specdb::MsMs 3097798 Specdb::MsMs 3097799 Specdb::MsMs 3097800 Specdb::NmrOneD 42622 Specdb::NmrOneD 42623 Specdb::NmrOneD 42624 Specdb::NmrOneD 42625 Specdb::NmrOneD 42626 Specdb::NmrOneD 42627 Specdb::NmrOneD 42628 Specdb::NmrOneD 42629 Specdb::NmrOneD 42630 Specdb::NmrOneD 42631 Specdb::NmrOneD 42632 Specdb::NmrOneD 42633 Specdb::NmrOneD 42634 Specdb::NmrOneD 42635 Specdb::NmrOneD 42636 Specdb::NmrOneD 42637 Specdb::NmrOneD 42638 Specdb::NmrOneD 42639 Specdb::NmrOneD 42640 Specdb::NmrOneD 42641 HMDB40660 #<Reference:0x000055ce3071f828>