1.0 2010-04-08 22:15:35 UTC 2019-11-26 03:20:08 UTC FDB021267 Amaranthussaponin IV Constituent of Amaranthus hypochondriacus (prince's feather). Amaranthussaponin IV is found in cereals and cereal products. Amaranthussaponin IV C47H70O20 955.0467 954.44604468 6-{[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 139742-12-4 CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-41,48,50-58H,1,8-17H2,2-6H3,(H,59,60) LDBTUYKNDDNDJO-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 12-hydroxysteroids Acetals Aldehydes Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Diterpene glycosides Diterpenoids Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols 1-o-glucuronide 12-hydroxysteroid Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Diterpene glycoside Diterpenoid Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroidal glycoside Terpene glycoside logp 0.67 ALOGPS logs -3.01 ALOGPS solubility 9.37e-01 g/l ALOGPS logp -0.54 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 955.0467 ChemAxon mono_mass 954.44604468 ChemAxon smiles CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O ChemAxon formula C47H70O20 ChemAxon inchi InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-41,48,50-58H,1,8-17H2,2-6H3,(H,59,60) ChemAxon inchikey LDBTUYKNDDNDJO-UHFFFAOYSA-N ChemAxon polar_surface_area 329.12 ChemAxon refractivity 226.66 ChemAxon polarizability 99.6 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 46342 Specdb::NmrOneD 46343 Specdb::NmrOneD 46344 Specdb::NmrOneD 46345 Specdb::NmrOneD 46346 Specdb::NmrOneD 46347 Specdb::NmrOneD 46348 Specdb::NmrOneD 46349 Specdb::NmrOneD 46350 Specdb::NmrOneD 46351 Specdb::NmrOneD 46352 Specdb::NmrOneD 46353 Specdb::NmrOneD 46354 Specdb::NmrOneD 46355 Specdb::NmrOneD 46356 Specdb::NmrOneD 46357 Specdb::NmrOneD 46358 Specdb::NmrOneD 46359 Specdb::NmrOneD 46360 Specdb::NmrOneD 46361 Specdb::MsMs 310078 Specdb::MsMs 310079 Specdb::MsMs 310080 Specdb::MsMs 354670 Specdb::MsMs 354671 Specdb::MsMs 354672 Specdb::MsMs 2760913 Specdb::MsMs 2760914 Specdb::MsMs 2760915 Specdb::MsMs 2944707 Specdb::MsMs 2944708 Specdb::MsMs 2944709 HMDB41344 #<Reference:0x000055ce31edcf10> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic