1.0 2010-04-08 22:08:11 UTC 2025-11-18 23:12:23 UTC FDB008651 Lablaboside D Glycoside from Dolichos lablab (hyacinth bean). Lablaboside D is found in pulses. Lablaboside D C60H94O28 1263.3716 1262.593162424 6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77) SILMXHKXFXVRML-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 acid esters Carboxylic acids Fatty acid esters Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Saccharolipids Secondary alcohols Steroids and steroid derivatives Tertiary alcohols Tetracarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Saccharolipid Secondary alcohol Steroid Tertiary alcohol Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.98 ALOGPS logs -3.53 ALOGPS solubility 3.74e-01 g/l ALOGPS melting_point Mp 193.4-195° logp -0.98 ChemAxon pka_strongest_acidic 3.18 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 1263.3716 ChemAxon mono_mass 1262.593162424 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O ChemAxon formula C60H94O28 ChemAxon inchi InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77) ChemAxon inchikey SILMXHKXFXVRML-UHFFFAOYSA-N ChemAxon polar_surface_area 454.8 ChemAxon refractivity 294.04 ChemAxon polarizability 130.62 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 26 ChemAxon donor_count 15 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 166149 Specdb::NmrOneD 166150 Specdb::NmrOneD 166151 Specdb::NmrOneD 166152 Specdb::NmrOneD 166153 Specdb::NmrOneD 166154 Specdb::NmrOneD 166155 Specdb::NmrOneD 166156 Specdb::NmrOneD 166157 Specdb::NmrOneD 166158 Specdb::NmrOneD 166159 Specdb::NmrOneD 166160 Specdb::NmrOneD 166161 Specdb::NmrOneD 166162 Specdb::NmrOneD 166163 Specdb::NmrOneD 166164 Specdb::NmrOneD 166165 Specdb::NmrOneD 166166 Specdb::NmrOneD 166167 Specdb::NmrOneD 166168 Specdb::MsMs 49317 Specdb::MsMs 49318 Specdb::MsMs 49319 Specdb::MsMs 155688 Specdb::MsMs 155689 Specdb::MsMs 155690 Specdb::MsMs 2343410 Specdb::MsMs 2343411 Specdb::MsMs 2343412 Specdb::MsMs 2594734 Specdb::MsMs 2594735 Specdb::MsMs 2594736 HMDB31959 #<Reference:0x000055ce30e76bf8> Pulses Unknown generic UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7