1.0 2010-04-08 22:10:21 UTC 2019-11-26 03:07:35 UTC FDB012774 Silenoside B Constituent of Silene vulgaris (bladder campion). Silenoside B is found in green vegetables. Silenoside B C65H102O33 1411.4856 1410.63033579 6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 229484-36-0 CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85) NJIPVRTTZILMPP-UHFFFAOYSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Triacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives logp 0.12 ALOGPS logs -2.42 ALOGPS solubility 5.38e+00 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1411.4856 ChemAxon mono_mass 1410.63033579 ChemAxon smiles CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C65H102O33 ChemAxon inchi InChI=1S/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85) ChemAxon inchikey NJIPVRTTZILMPP-UHFFFAOYSA-N ChemAxon polar_surface_area 526.11 ChemAxon refractivity 321.25 ChemAxon polarizability 143.14 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 32 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86601 Specdb::MsMs 86602 Specdb::MsMs 86603 Specdb::MsMs 148932 Specdb::MsMs 148933 Specdb::MsMs 148934 Specdb::MsMs 2344640 Specdb::MsMs 2344641 Specdb::MsMs 2344642 Specdb::MsMs 2591059 Specdb::MsMs 2591060 Specdb::MsMs 2591061 Specdb::NmrOneD 126158 Specdb::NmrOneD 126159 Specdb::NmrOneD 126160 Specdb::NmrOneD 126161 Specdb::NmrOneD 126162 Specdb::NmrOneD 126163 Specdb::NmrOneD 126164 Specdb::NmrOneD 126165 Specdb::NmrOneD 126166 Specdb::NmrOneD 126167 Specdb::NmrOneD 126168 Specdb::NmrOneD 126169 Specdb::NmrOneD 126170 Specdb::NmrOneD 126171 Specdb::NmrOneD 126172 Specdb::NmrOneD 126173 Specdb::NmrOneD 126174 Specdb::NmrOneD 126175 Specdb::NmrOneD 126176 Specdb::NmrOneD 126177 HMDB34389 #<Reference:0x000055ce332931a8> Green vegetables Unknown generic UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7