1.0 2010-04-08 22:10:43 UTC 2025-11-18 23:44:42 UTC FDB013449 (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide Constituent of Amaranthus cruentus (purple amaranth). (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide is found in cereals and cereal products and green vegetables. (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide C41H60O17 824.9049 824.383050494 6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 214840-34-3 CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53) UDJQXYVUQBGNDM-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 12-hydroxysteroids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Diterpene glycosides Diterpenoids Hydrocarbon derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tricarboxylic acids and derivatives 1-o-glucuronide 12-hydroxysteroid 15-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Diterpene glycoside Diterpenoid Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroidal glycoside Terpene glycoside Tricarboxylic acid or derivatives logp 1.16 ALOGPS logs -3.20 ALOGPS solubility 5.24e-01 g/l ALOGPS logp 0.35 ChemAxon pka_strongest_acidic 3.25 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 824.9049 ChemAxon mono_mass 824.383050494 ChemAxon smiles CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O ChemAxon formula C41H60O17 ChemAxon inchi InChI=1S/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53) ChemAxon inchikey UDJQXYVUQBGNDM-UHFFFAOYSA-N ChemAxon polar_surface_area 290.43 ChemAxon refractivity 196.72 ChemAxon polarizability 86.09 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 791438 Specdb::CMs 791439 Specdb::CMs 791440 Specdb::CMs 791441 Specdb::CMs 791442 Specdb::CMs 791443 Specdb::CMs 791444 Specdb::CMs 791445 Specdb::CMs 791446 Specdb::CMs 791447 Specdb::MsMs 9920 Specdb::MsMs 9921 Specdb::MsMs 9922 Specdb::MsMs 16592 Specdb::MsMs 16593 Specdb::MsMs 16594 Specdb::MsMs 2748640 Specdb::MsMs 2748641 Specdb::MsMs 2748642 Specdb::MsMs 2934192 Specdb::MsMs 2934193 Specdb::MsMs 2934194 HMDB34875 #<Reference:0x000055ce3220e5a8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Green vegetables Unknown generic