1.0 2010-04-08 22:05:21 UTC 2025-11-18 22:37:03 UTC FDB002381 Notoginsenoside B Constituent of Panax notoginseng (ginseng). Notoginsenoside B is found in tea. (+)-Notoginsenoside B Notoginsenoside B C54H90O24 1123.278 1122.582203808 6-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2-methyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-1-en-3-one 6-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2-methyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-1-en-3-one 193895-26-0 CC(=C)C(=O)CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)27(19-56)73-47/h23,25-49,55-57,59-70H,1,9-21H2,2-8H3 TXQLFMCRDJSJDN-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 Acetals Acryloyl compounds Alkyl glycosides Alpha-branched alpha,beta-unsaturated ketones Cyclic alcohols and derivatives Disaccharides Enones Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Ketones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Steroidal glycosides 12-hydroxysteroid 24-oxosteroid Acetal Acryloyl-group Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Alpha,beta-unsaturated ketone Alpha-branched alpha,beta-unsaturated-ketone Carbonyl group Cyclic alcohol Disaccharide Enone Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroid Steroidal glycoside Triterpenoid logp -0.67 ALOGPS logs -2.75 ALOGPS solubility 1.99e+00 g/l ALOGPS melting_point Mp 201-204° logp -2.2 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2-methyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-1-en-3-one ChemAxon average_mass 1123.278 ChemAxon mono_mass 1122.582203808 ChemAxon smiles CC(=C)C(=O)CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C ChemAxon formula C54H90O24 ChemAxon inchi InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)27(19-56)73-47/h23,25-49,55-57,59-70H,1,9-21H2,2-8H3 ChemAxon inchikey TXQLFMCRDJSJDN-UHFFFAOYSA-N ChemAxon polar_surface_area 394.36 ChemAxon refractivity 266.51 ChemAxon polarizability 118.03 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 24 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 57588 Specdb::MsMs 57589 Specdb::MsMs 57590 Specdb::MsMs 113301 Specdb::MsMs 113302 Specdb::MsMs 113303 Specdb::MsMs 2698422 Specdb::MsMs 2698423 Specdb::MsMs 2698424 Specdb::MsMs 2983034 Specdb::MsMs 2983035 Specdb::MsMs 2983036 Specdb::NmrOneD 110498 Specdb::NmrOneD 110499 Specdb::NmrOneD 110500 Specdb::NmrOneD 110501 Specdb::NmrOneD 110502 Specdb::NmrOneD 110503 Specdb::NmrOneD 110504 Specdb::NmrOneD 110505 Specdb::NmrOneD 110506 Specdb::NmrOneD 110507 Specdb::NmrOneD 110508 Specdb::NmrOneD 110509 Specdb::NmrOneD 110510 Specdb::NmrOneD 110511 Specdb::NmrOneD 110512 Specdb::NmrOneD 110513 Specdb::NmrOneD 110514 Specdb::NmrOneD 110515 Specdb::NmrOneD 110516 Specdb::NmrOneD 110517 HMDB30509 #<Reference:0x000055ce320e1c20> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442