1.0 2010-04-08 22:12:49 UTC 2019-11-26 03:14:09 UTC FDB017064 18-Dehydroursolic acid 3-arabinoside Constituent of Sanguisorba officinalis (burnet bloodwort). 18-Dehydroursolic acid 3-arabinoside is found in tea and herbs and spices. 18-Dehydroursolic acid 3-arabinoside 3b-Hydroxy-12,18-ursadien-28-oic acid 3-arabinoside 3b-Hydroxy-12,18-ursadien-28-oic acid 3-O-a-L-arabinopyranoside Randialic acid B 3-arabinoside Vanguerolic acid 3-arabinoside C35H54O7 586.7991 586.386954082 (2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid (2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid 356785-74-5 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)C2=C1C)C(O)=O InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23?,24?,25+,27+,28-,29+,32+,33-,34-,35+/m1/s1 GCGPCEUHJCFZIV-DRQOBSTJSA-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Triterpenoid logp 5.31 ALOGPS logs -5.25 ALOGPS solubility 3.32e-03 g/l ALOGPS logp 4.99 ChemAxon pka_strongest_acidic 4.66 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid ChemAxon average_mass 586.7991 ChemAxon mono_mass 586.386954082 ChemAxon smiles C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)C2=C1C)C(O)=O ChemAxon formula C35H54O7 ChemAxon inchi InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23?,24?,25+,27+,28-,29+,32+,33-,34-,35+/m1/s1 ChemAxon inchikey GCGPCEUHJCFZIV-DRQOBSTJSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 160.73 ChemAxon polarizability 67.19 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12470 Specdb::CMs 45584 Specdb::CMs 282785 Specdb::CMs 411176 Specdb::CMs 411177 Specdb::CMs 411178 Specdb::CMs 411179 Specdb::CMs 411180 Specdb::CMs 411181 Specdb::CMs 411182 Specdb::CMs 411183 Specdb::CMs 411184 Specdb::CMs 411185 Specdb::CMs 411186 Specdb::CMs 411187 Specdb::CMs 411188 Specdb::CMs 411189 Specdb::CMs 411190 Specdb::CMs 411191 Specdb::CMs 411192 Specdb::CMs 411193 Specdb::CMs 411194 Specdb::CMs 411195 Specdb::CMs 411196 Specdb::CMs 411197 Specdb::MsMs 79860 Specdb::MsMs 79861 Specdb::MsMs 79862 Specdb::MsMs 140565 Specdb::MsMs 140566 Specdb::MsMs 140567 Specdb::MsMs 2389276 Specdb::MsMs 2389277 Specdb::MsMs 2389278 Specdb::MsMs 2573465 Specdb::MsMs 2573466 Specdb::MsMs 2573467 HMDB37908 #<Reference:0x000055ce325a6738> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442