1.0 2010-04-08 22:10:46 UTC 2018-05-29 01:05:50 UTC FDB013542 Rebaudioside B Constituent of Stevia rebaudiana (stevia) Rebaudioside B Stevioside A4 C38H60O18 804.8722 804.377965116 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid 58543-17-2 CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50) DRSKVOAJKLUMCL-UHFFFAOYSA-N belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Steviol glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acids Fatty acyl glycosides Hydrocarbon derivatives Kaurane diterpenoids Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Diterpenoid Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Kaurane diterpenoid Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steviol glycoside logp -1.06 ALOGPS logs -2.11 ALOGPS solubility 6.28e+00 g/l ALOGPS melting_point Mp 193-195° logp -1.7 ChemAxon pka_strongest_acidic 4.59 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid ChemAxon average_mass 804.8722 ChemAxon mono_mass 804.377965116 ChemAxon smiles CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)=O ChemAxon formula C38H60O18 ChemAxon inchi InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50) ChemAxon inchikey DRSKVOAJKLUMCL-UHFFFAOYSA-N ChemAxon polar_surface_area 294.98 ChemAxon refractivity 186.13 ChemAxon polarizability 83.21 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 788707 Specdb::CMs 788708 Specdb::CMs 788709 Specdb::CMs 788710 Specdb::CMs 788711 Specdb::CMs 788712 Specdb::CMs 788713 Specdb::CMs 788714 Specdb::CMs 788715 Specdb::CMs 788716 Specdb::CMs 788717 Specdb::NmrOneD 128648 Specdb::NmrOneD 128649 Specdb::NmrOneD 128650 Specdb::NmrOneD 128651 Specdb::NmrOneD 128652 Specdb::NmrOneD 128653 Specdb::NmrOneD 128654 Specdb::NmrOneD 128655 Specdb::NmrOneD 128656 Specdb::NmrOneD 128657 Specdb::NmrOneD 128658 Specdb::NmrOneD 128659 Specdb::NmrOneD 128660 Specdb::NmrOneD 128661 Specdb::NmrOneD 128662 Specdb::NmrOneD 128663 Specdb::NmrOneD 128664 Specdb::NmrOneD 128665 Specdb::NmrOneD 128666 Specdb::NmrOneD 128667 Specdb::MsMs 76329 Specdb::MsMs 76330 Specdb::MsMs 76331 Specdb::MsMs 136137 Specdb::MsMs 136138 Specdb::MsMs 136139 Specdb::MsMs 2466338 Specdb::MsMs 2466339 Specdb::MsMs 2466340 Specdb::MsMs 2495726 Specdb::MsMs 2495727 Specdb::MsMs 2495728 HMDB34949 #<Reference:0x000055ce33458088>