1.0 2010-04-08 22:12:49 UTC 2019-11-26 03:14:09 UTC FDB017065 28-Glucosylsiaresinolate 3-arabinoside Constituent of Sanguisorba officinalis (burnet bloodwort). 28-Glucosylsiaresinolate 3-arabinoside is found in tea and herbs and spices. (3b,19a)-3,19-Dihydroxy-12-oleanen-28-oic acid 3-arabinoside 28-glucosyl ester (3b,19a)-3,19-Dihydroxy-12-oleanen-28-oic acid 3-O-a-L-arabinopyranoside 28-O-b-D-glucopyranosyl ester 28-Glucosyl-3b,19a-dihydroxy-12-oleanen-28-oate 3-arabinoside 28-Glucosylsiaresinolate 3-arabinoside C41H66O13 766.9549 766.450342198 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 356785-71-2 [H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1 SLQHZBXUSQZYTB-ZABDJLAHSA-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 acid esters Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpenoid logp 2.54 ALOGPS logs -3.97 ALOGPS solubility 8.15e-02 g/l ALOGPS logp 2.03 ChemAxon pka_strongest_acidic 11.92 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 766.9549 ChemAxon mono_mass 766.450342198 ChemAxon smiles [H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C41H66O13 ChemAxon inchi InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1 ChemAxon inchikey SLQHZBXUSQZYTB-ZABDJLAHSA-N ChemAxon polar_surface_area 215.83 ChemAxon refractivity 193.94 ChemAxon polarizability 83.5 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 782191 Specdb::CMs 782192 Specdb::CMs 782193 Specdb::CMs 782194 Specdb::CMs 782195 Specdb::CMs 782196 Specdb::CMs 782197 Specdb::CMs 782198 Specdb::CMs 782199 Specdb::CMs 782200 Specdb::CMs 782201 Specdb::CMs 782202 Specdb::CMs 782203 Specdb::CMs 782204 Specdb::CMs 782205 Specdb::CMs 782206 Specdb::MsMs 74868 Specdb::MsMs 74869 Specdb::MsMs 74870 Specdb::MsMs 134379 Specdb::MsMs 134380 Specdb::MsMs 134381 Specdb::MsMs 3039577 Specdb::MsMs 3039578 Specdb::MsMs 3039579 Specdb::MsMs 3100588 Specdb::MsMs 3100589 Specdb::MsMs 3100590 HMDB37909 #<Reference:0x000055ce30bef7e0> 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