1.0 2010-04-08 22:15:02 UTC 2019-11-26 03:18:57 UTC FDB020461 Capsicoside B Constituent of the roots and seeds of Capsicum annuum variety conides and Capsicum annuum variety fasciculatum. Capsicoside B is found in many foods, some of which are red bell pepper, green bell pepper, fruits, and herbs and spices. Capsicoside B C58H98O30 1275.3807 1274.614291796 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 160219-65-8 COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C InChI=1S/C58H98O30/c1-21(20-78-51-44(73)40(69)36(65)30(15-59)80-51)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(64)14-57(23,4)25(24)9-10-56(26,35)3)79-52-47(76)43(72)48(34(19-63)84-52)85-55-50(87-54-46(75)42(71)38(67)32(17-61)82-54)49(39(68)33(18-62)83-55)86-53-45(74)41(70)37(66)31(16-60)81-53/h21-55,59-76H,6-20H2,1-5H3 XWRUXKJSSDFCCN-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Alkyl glycosides Cyclic alcohols and derivatives Diterpene glycosides Diterpenoids Furostanes and derivatives Hydrocarbon derivatives Hydroxysteroids Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp -1.32 ALOGPS logs -2.44 ALOGPS solubility 4.66e+00 g/l ALOGPS logp -5.1 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1275.3807 ChemAxon mono_mass 1274.614291796 ChemAxon smiles COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C ChemAxon formula C58H98O30 ChemAxon inchi InChI=1S/C58H98O30/c1-21(20-78-51-44(73)40(69)36(65)30(15-59)80-51)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(64)14-57(23,4)25(24)9-10-56(26,35)3)79-52-47(76)43(72)48(34(19-63)84-52)85-55-50(87-54-46(75)42(71)38(67)32(17-61)82-54)49(39(68)33(18-62)83-55)86-53-45(74)41(70)37(66)31(16-60)81-53/h21-55,59-76H,6-20H2,1-5H3 ChemAxon inchikey XWRUXKJSSDFCCN-UHFFFAOYSA-N ChemAxon polar_surface_area 474.9 ChemAxon refractivity 291.11 ChemAxon polarizability 133.13 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 30 ChemAxon donor_count 18 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 298381 Specdb::MsMs 298382 Specdb::MsMs 298383 Specdb::MsMs 340126 Specdb::MsMs 340127 Specdb::MsMs 340128 Specdb::MsMs 2378787 Specdb::MsMs 2378788 Specdb::MsMs 2378789 Specdb::MsMs 2556192 Specdb::MsMs 2556193 Specdb::MsMs 2556194 Specdb::NmrOneD 42742 Specdb::NmrOneD 42743 Specdb::NmrOneD 42744 Specdb::NmrOneD 42745 Specdb::NmrOneD 42746 Specdb::NmrOneD 42747 Specdb::NmrOneD 42748 Specdb::NmrOneD 42749 Specdb::NmrOneD 42750 Specdb::NmrOneD 42751 Specdb::NmrOneD 42752 Specdb::NmrOneD 42753 Specdb::NmrOneD 42754 Specdb::NmrOneD 42755 Specdb::NmrOneD 42756 Specdb::NmrOneD 42757 Specdb::NmrOneD 42758 Specdb::NmrOneD 42759 Specdb::NmrOneD 42760 Specdb::NmrOneD 42761 HMDB40666 #<Reference:0x000055ce335d3f70> Fruits Unknown generic Green bell pepper Type 1 specific Capsicum annuum 4072 Herbs and Spices Unknown generic Italian sweet red pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Yellow bell pepper Type 1 specific Capsicum annuum 4072