1.0 2010-04-08 22:11:25 UTC 2019-11-26 03:10:37 UTC FDB014690 Quadranguloside Constituent of Passiflora quadrangularis (giant grandilla). Quadranguloside is found in fruits. Quadranguloside C54H90O23 1107.2786 1106.587289186 2-{[(2Z)-7-hydroxy-2-methyl-6-(7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)hept-2-en-1-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 2-{[(2Z)-7-hydroxy-2-methyl-6-(7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)hept-2-en-1-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 100182-36-3 C\C(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=C\CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C4(C)C InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)28(19-57)74-48/h7,25-49,55-69H,6,8-23H2,1-5H3/b24-7- LDXZNQGPXSJOLI-VAPIAZESSA-N belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Cucurbitacin glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 21-hydroxysteroids Acetals Alkyl glycosides Cycloartanols and derivatives Disaccharides Fatty acyl glycosides of mono- and disaccharides Fatty alcohols Hydrocarbon derivatives Monohydroxy bile acids, alcohols and derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpene saponins Triterpenoids 21-hydroxysteroid 9b,19-cyclo-lanostane-skeleton Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Bile acid, alcohol, or derivatives Cucurbitacin glycoside skeleton Cycloartane-skeleton Cycloartanol-skeleton Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Fatty alcohol Glycosyl compound Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Monohydroxy bile acid, alcohol, or derivatives O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene glycoside Triterpene saponin Triterpenoid logp -0.45 ALOGPS logs -3.54 ALOGPS solubility 3.16e-01 g/l ALOGPS melting_point Mp 164-165° dec. logp -2.2 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-{[(2Z)-7-hydroxy-2-methyl-6-(7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)hept-2-en-1-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon average_mass 1107.2786 ChemAxon mono_mass 1106.587289186 ChemAxon smiles C\C(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=C\CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C4(C)C ChemAxon formula C54H90O23 ChemAxon inchi InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)28(19-57)74-48/h7,25-49,55-69H,6,8-23H2,1-5H3/b24-7- ChemAxon inchikey LDXZNQGPXSJOLI-VAPIAZESSA-N ChemAxon polar_surface_area 377.29 ChemAxon refractivity 265.31 ChemAxon polarizability 118.68 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 23 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 132978 Specdb::NmrOneD 132979 Specdb::NmrOneD 132980 Specdb::NmrOneD 132981 Specdb::NmrOneD 132982 Specdb::NmrOneD 132983 Specdb::NmrOneD 132984 Specdb::NmrOneD 132985 Specdb::NmrOneD 132986 Specdb::NmrOneD 132987 Specdb::NmrOneD 132988 Specdb::NmrOneD 132989 Specdb::NmrOneD 132990 Specdb::NmrOneD 132991 Specdb::NmrOneD 132992 Specdb::NmrOneD 132993 Specdb::NmrOneD 132994 Specdb::NmrOneD 132995 Specdb::NmrOneD 132996 Specdb::NmrOneD 132997 Specdb::MsMs 94977 Specdb::MsMs 94978 Specdb::MsMs 94979 Specdb::MsMs 159132 Specdb::MsMs 159133 Specdb::MsMs 159134 Specdb::MsMs 2706035 Specdb::MsMs 2706036 Specdb::MsMs 2706037 Specdb::MsMs 2998918 Specdb::MsMs 2998919 Specdb::MsMs 2998920 HMDB35905 #<Reference:0x000055ce322b3f08> Fruits Unknown generic