1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:27 UTC FDB014036 Notoginsenoside R1 Constituent of roots of Panax notoginseng (ginseng). Notoginsenoside R1 is found in tea. Ginsenoside R1 Notoginsenoside R1 C47H80O18 933.1273 932.534465756 2-{[2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 80418-24-2 CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3 LLPWNQMSUYAGQI-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 12-hydroxysteroids 3-hydroxysteroids Acetals Alkyl glycosides Cyclic alcohols and derivatives Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 12-hydroxysteroid 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 0.13 ALOGPS logs -2.95 ALOGPS solubility 1.04e+00 g/l ALOGPS melting_point Mp 215-217° logp -0.46 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-{[2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 933.1273 ChemAxon mono_mass 932.534465756 ChemAxon smiles CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O ChemAxon formula C47H80O18 ChemAxon inchi InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3 ChemAxon inchikey LLPWNQMSUYAGQI-UHFFFAOYSA-N ChemAxon polar_surface_area 298.14 ChemAxon refractivity 230.11 ChemAxon polarizability 100.55 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73236 Specdb::MsMs 73237 Specdb::MsMs 73238 Specdb::MsMs 132345 Specdb::MsMs 132346 Specdb::MsMs 132347 Specdb::MsMs 2277306 Specdb::MsMs 2277307 Specdb::MsMs 2277308 Specdb::MsMs 3088135 Specdb::MsMs 3088136 Specdb::MsMs 3088137 Specdb::NmrOneD 131158 Specdb::NmrOneD 131159 Specdb::NmrOneD 131160 Specdb::NmrOneD 131161 Specdb::NmrOneD 131162 Specdb::NmrOneD 131163 Specdb::NmrOneD 131164 Specdb::NmrOneD 131165 Specdb::NmrOneD 131166 Specdb::NmrOneD 131167 Specdb::NmrOneD 131168 Specdb::NmrOneD 131169 Specdb::NmrOneD 131170 Specdb::NmrOneD 131171 Specdb::NmrOneD 131172 Specdb::NmrOneD 131173 Specdb::NmrOneD 131174 Specdb::NmrOneD 131175 Specdb::NmrOneD 131176 Specdb::NmrOneD 131177 HMDB35363 #<Reference:0x000055ce3207c848> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442