1.0 2010-04-08 22:15:29 UTC 2019-11-26 03:19:56 UTC FDB021136 Ursolic acid 3-[glucosyl-(1->4)-xyloside] Constituent of Majorana hortensis (sweet majoram). Ursolic acid 3-[glucosyl-(1->4)-xyloside] is found in sweet marjoram and fats and oils. 3beta-Hydroxy-12-ursen-28-oic acid 3-O-[b-D-glucopyranosyl-(1->4)-b-D-xylopyranoside] Ursolic acid 3-[glucosyl-(1->4)-xyloside] Ursolic acid 3-O-[b-D-glucopyranosyl-(1->4)-b-D-xylopyranoside] Ursolic acid 3-O-[b-D-glucosyl-(1->4)-b-D-xyloside] C41H66O12 750.9555 750.455427576 (1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 169303-86-0 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)53-34-32(46)30(44)24(19-50-34)52-35-33(47)31(45)29(43)23(18-42)51-35/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23-,24-,25?,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1 HGUUEBLQXKUYIA-XQMBFJMNSA-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 Acetals Carbonyl compounds Carboxylic acids Disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Disaccharide Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpenoid logp 3.69 ALOGPS logs -4.35 ALOGPS solubility 3.33e-02 g/l ALOGPS melting_point Mp 286° logp 3.67 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 750.9555 ChemAxon mono_mass 750.455427576 ChemAxon smiles C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O ChemAxon formula C41H66O12 ChemAxon inchi InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)53-34-32(46)30(44)24(19-50-34)52-35-33(47)31(45)29(43)23(18-42)51-35/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23-,24-,25?,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1 ChemAxon inchikey HGUUEBLQXKUYIA-XQMBFJMNSA-N ChemAxon polar_surface_area 195.6 ChemAxon refractivity 192.56 ChemAxon polarizability 83.26 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 777606 Specdb::CMs 777607 Specdb::CMs 777608 Specdb::CMs 777609 Specdb::CMs 777610 Specdb::CMs 777611 Specdb::CMs 777612 Specdb::CMs 777613 Specdb::CMs 777614 Specdb::CMs 777615 Specdb::CMs 777616 Specdb::CMs 777617 Specdb::CMs 777618 Specdb::CMs 777619 Specdb::CMs 777620 Specdb::CMs 777621 Specdb::CMs 777622 Specdb::CMs 777623 Specdb::CMs 777624 Specdb::CMs 777625 Specdb::CMs 777626 Specdb::CMs 777627 Specdb::CMs 777628 Specdb::CMs 777629 Specdb::CMs 777630 Specdb::MsMs 320500 Specdb::MsMs 320501 Specdb::MsMs 320502 Specdb::MsMs 367876 Specdb::MsMs 367877 Specdb::MsMs 367878 Specdb::MsMs 2264308 Specdb::MsMs 2264309 Specdb::MsMs 2264310 Specdb::MsMs 3075183 Specdb::MsMs 3075184 Specdb::MsMs 3075185 HMDB41233 #<Reference:0x000055ce306830b8> Fats and oils Unknown generic Sweet marjoram Type 1 specific Origanum majorana 268884