1.0 2010-04-08 22:10:40 UTC 2019-11-26 03:08:20 UTC FDB013376 (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside] Constituent of Acorus calamus (sweet flag). (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside] is found in herbs and spices and root vegetables. (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside] (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-O-[b-D-arabinopyranosyl-(1->3)-b-D-arabinopyranoside] C40H66O12 738.9448 738.455427576 2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,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}oxan-4-yl)oxy]oxane-3,4,5-triol 2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxan-4-yl)oxy]oxane-3,4,5-triol 211944-26-2 CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3 IIGCLRZFLHHLGL-UHFFFAOYSA-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 Cyclic alcohols and derivatives Disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Disaccharide Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 2.06 ALOGPS logs -3.94 ALOGPS solubility 8.54e-02 g/l ALOGPS melting_point Mp 270° logp 1.33 ChemAxon pka_strongest_acidic 11.98 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,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}oxan-4-yl)oxy]oxane-3,4,5-triol ChemAxon average_mass 738.9448 ChemAxon mono_mass 738.455427576 ChemAxon smiles CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1 ChemAxon formula C40H66O12 ChemAxon inchi InChI=1S/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3 ChemAxon inchikey IIGCLRZFLHHLGL-UHFFFAOYSA-N ChemAxon polar_surface_area 198.76 ChemAxon refractivity 189.87 ChemAxon polarizability 83.49 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 768923 Specdb::CMs 768924 Specdb::CMs 768925 Specdb::CMs 768926 Specdb::CMs 768927 Specdb::CMs 768928 Specdb::CMs 768929 Specdb::CMs 768930 Specdb::CMs 768931 Specdb::CMs 768932 Specdb::CMs 768933 Specdb::CMs 768934 Specdb::CMs 768935 Specdb::CMs 768936 Specdb::CMs 768937 Specdb::CMs 768938 Specdb::CMs 768939 Specdb::CMs 768940 Specdb::CMs 768941 Specdb::CMs 768942 Specdb::CMs 768943 Specdb::CMs 768944 Specdb::CMs 768945 Specdb::CMs 768946 Specdb::CMs 768947 Specdb::MsMs 61134 Specdb::MsMs 61135 Specdb::MsMs 61136 Specdb::MsMs 117615 Specdb::MsMs 117616 Specdb::MsMs 117617 Specdb::MsMs 3055832 Specdb::MsMs 3055833 Specdb::MsMs 3055834 Specdb::MsMs 3111977 Specdb::MsMs 3111978 Specdb::MsMs 3111979 HMDB34818 #<Reference:0x000055ce305053d0> Herbs and Spices Unknown generic Root vegetables Unknown generic