1.0 2010-04-08 22:14:04 UTC 2019-11-26 03:16:58 UTC FDB018987 Phaseoloside D Isolated from Phaseolus vulgaris (kidney bean). Phaseoloside D is found in many foods, some of which are green bean, yellow wax bean, common bean, and pulses. Phaseoloside D C65H104O31 1381.5027 1380.65615661 4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid 4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,12b,14a-dodecahydropicen-3-yl]oxy}oxane-2-carboxylic acid 30937-16-7 CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84) ZMDKFHXZYJWUIE-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp -0.08 ALOGPS logs -3.05 ALOGPS solubility 1.23e+00 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 3.35 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1381.5027 ChemAxon mono_mass 1380.65615661 ChemAxon smiles CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C65H104O31 ChemAxon inchi InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84) ChemAxon inchikey ZMDKFHXZYJWUIE-UHFFFAOYSA-N ChemAxon polar_surface_area 491.97 ChemAxon refractivity 321.91 ChemAxon polarizability 142.85 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 31 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98025 Specdb::MsMs 98026 Specdb::MsMs 98027 Specdb::MsMs 162855 Specdb::MsMs 162856 Specdb::MsMs 162857 Specdb::MsMs 2818452 Specdb::MsMs 2818453 Specdb::MsMs 2818454 Specdb::MsMs 2889985 Specdb::MsMs 2889986 Specdb::MsMs 2889987 Specdb::NmrOneD 32822 Specdb::NmrOneD 32823 Specdb::NmrOneD 32824 Specdb::NmrOneD 32825 Specdb::NmrOneD 32826 Specdb::NmrOneD 32827 Specdb::NmrOneD 32828 Specdb::NmrOneD 32829 Specdb::NmrOneD 32830 Specdb::NmrOneD 32831 Specdb::NmrOneD 32832 Specdb::NmrOneD 32833 Specdb::NmrOneD 32834 Specdb::NmrOneD 32835 Specdb::NmrOneD 32836 Specdb::NmrOneD 32837 Specdb::NmrOneD 32838 Specdb::NmrOneD 32839 Specdb::NmrOneD 32840 Specdb::NmrOneD 32841 HMDB39410 #<Reference:0x000055ce31d85dd8> Common bean Type 1 specific Phaseolus vulgaris 3885 Green bean Type 1 specific Phaseolus vulgaris 3885 Pulses Unknown generic Yellow wax bean Type 1 specific Phaseolus vulgaris 3885