1.0 2010-04-08 22:14:56 UTC 2019-11-26 03:18:45 UTC FDB020314 Neoliquiritin 2''-apioside Constituent of Glycyrrhiza glabra (licorice). Neoliquiritin 2''-apioside is found in tea and herbs and spices. (S)-4',7-Dihydroxyflavanone 7-O-[b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside] Liquiritigenin 7-[apiosyl-(1->2)-glucoside] Liquiritigenin 7-O-[b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside] Liquiritigenin 7-O-[b-D-apiosyl-(1->2)-b-D-glucoside] Neoliquiritin 2''-apioside C26H30O13 550.5086 550.168641046 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one 135432-48-3 OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2 NLALNSGFXCKLLY-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Amino acids Amino fatty acids Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Heterocyclic fatty acids Hydrocarbon derivatives Medium-chain fatty acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Substituted pyrroles Alpha-amino acid Amine Amino acid Amino fatty acid Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Fatty acid Fatty acyl Heteroaromatic compound Heterocyclic fatty acid Hydrocarbon derivative Medium-chain fatty acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Substituted pyrrole logp -0.16 ALOGPS logs -2.51 ALOGPS solubility 1.71e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 9.47 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 550.5086 ChemAxon mono_mass 550.168641046 ChemAxon smiles OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O ChemAxon formula C26H30O13 ChemAxon inchi InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2 ChemAxon inchikey NLALNSGFXCKLLY-UHFFFAOYSA-N ChemAxon polar_surface_area 204.83 ChemAxon refractivity 128.12 ChemAxon polarizability 54.93 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324235 Specdb::MsMs 324236 Specdb::MsMs 324237 Specdb::MsMs 372595 Specdb::MsMs 372596 Specdb::MsMs 372597 Specdb::MsMs 2350570 Specdb::MsMs 2350571 Specdb::MsMs 2350572 Specdb::MsMs 2588170 Specdb::MsMs 2588171 Specdb::MsMs 2588172 Specdb::CMs 26284 Specdb::CMs 46822 Specdb::CMs 281722 Specdb::CMs 325944 Specdb::CMs 325945 Specdb::CMs 325946 Specdb::CMs 325947 Specdb::CMs 325948 Specdb::CMs 325949 Specdb::CMs 325950 Specdb::CMs 325951 Specdb::CMs 325952 Specdb::CMs 325953 Specdb::CMs 325954 Specdb::CMs 325955 Specdb::CMs 325956 Specdb::CMs 325957 Specdb::CMs 325958 Specdb::CMs 325959 Specdb::CMs 325960 Specdb::CMs 325961 Specdb::CMs 325962 Specdb::CMs 325963 Specdb::CMs 325964 Specdb::CMs 325965 Specdb::NmrOneD 41222 Specdb::NmrOneD 41223 Specdb::NmrOneD 41224 Specdb::NmrOneD 41225 Specdb::NmrOneD 41226 Specdb::NmrOneD 41227 Specdb::NmrOneD 41228 Specdb::NmrOneD 41229 Specdb::NmrOneD 41230 Specdb::NmrOneD 41231 Specdb::NmrOneD 41232 Specdb::NmrOneD 41233 Specdb::NmrOneD 41234 Specdb::NmrOneD 41235 Specdb::NmrOneD 41236 Specdb::NmrOneD 41237 Specdb::NmrOneD 41238 Specdb::NmrOneD 41239 Specdb::NmrOneD 41240 Specdb::NmrOneD 41241 HMDB40544 #<Reference:0x000055ce3231a3c0> 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