1.0 2010-04-08 22:08:09 UTC 2019-11-26 03:02:50 UTC FDB008576 Capsianoside III Constituent of fruits of Capsicum annuum. Capsianoside III is found in many foods, some of which are herbs and spices, green bell pepper, orange bell pepper, and fruits. Capsianoside III Capsianside III C50H84O26 1101.1864 1100.52508286 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol 121961-81-7 CC1OC(OCC2OC(OC3C(O)C(O)C(CO)OC3OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h7,11,14-15,25-49,51-66H,1,8-10,12-13,16-21H2,2-6H3/b22-11-,23-15+,24-14+ AKJRMUURRHAKDT-DRPMNEMASA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteromonocyclic compounds Acetals Alkyl glycosides Diterpenoids Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -0.92 ALOGPS logs -2.97 ALOGPS solubility 1.19e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol ChemAxon average_mass 1101.1864 ChemAxon mono_mass 1100.52508286 ChemAxon smiles CC1OC(OCC2OC(OC3C(O)C(O)C(CO)OC3OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=C)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C50H84O26 ChemAxon inchi InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h7,11,14-15,25-49,51-66H,1,8-10,12-13,16-21H2,2-6H3/b22-11-,23-15+,24-14+ ChemAxon inchikey AKJRMUURRHAKDT-DRPMNEMASA-N ChemAxon polar_surface_area 415.98 ChemAxon refractivity 260.11 ChemAxon polarizability 112.93 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 26 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 165969 Specdb::NmrOneD 165970 Specdb::NmrOneD 165971 Specdb::NmrOneD 165972 Specdb::NmrOneD 165973 Specdb::NmrOneD 165974 Specdb::NmrOneD 165975 Specdb::NmrOneD 165976 Specdb::NmrOneD 165977 Specdb::NmrOneD 165978 Specdb::NmrOneD 165979 Specdb::NmrOneD 165980 Specdb::NmrOneD 165981 Specdb::NmrOneD 165982 Specdb::NmrOneD 165983 Specdb::NmrOneD 165984 Specdb::NmrOneD 165985 Specdb::NmrOneD 165986 Specdb::NmrOneD 165987 Specdb::NmrOneD 165988 Specdb::MsMs 47178 Specdb::MsMs 47179 Specdb::MsMs 47180 Specdb::MsMs 176481 Specdb::MsMs 176482 Specdb::MsMs 176483 Specdb::MsMs 2437504 Specdb::MsMs 2437505 Specdb::MsMs 2437506 Specdb::MsMs 2527725 Specdb::MsMs 2527726 Specdb::MsMs 2527727 HMDB31891 #<Reference:0x000055ce331164d8> Fruits Unknown generic Green bell pepper Type 1 specific Capsicum annuum 4072 6.0 6.0 6.0 mg/100 g Herbs and Spices Unknown generic Italian sweet red pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 6.0 6.0 6.0 mg/100 g Pepper Type 1 specific Capsicum annuum 4072 6.0 6.0 6.0 mg/100 g Red bell pepper Type 1 specific Capsicum annuum 4072 6.0 6.0 6.0 mg/100 g Yellow bell pepper Type 1 specific Capsicum annuum 4072 6.0 6.0 6.0 mg/100 g