1.0 2010-04-08 22:10:30 UTC 2019-11-26 03:07:54 UTC FDB013044 Spinasaponin B Saponin from roots of spinach (Spinacia subspecies). Spinasaponin B is found in green vegetables. Spinasaponin B C42H66O15 810.9644 810.440171442 6-{[8a-carboxy-4-(hydroxymethyl)-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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-{[8a-carboxy-4-(hydroxymethyl)-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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 25406-62-6 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53) JDGKHHCYVKBIIT-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 2.36 ALOGPS logs -3.88 ALOGPS solubility 1.08e-01 g/l ALOGPS logp 2.09 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-{[8a-carboxy-4-(hydroxymethyl)-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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 810.9644 ChemAxon mono_mass 810.440171442 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O ChemAxon formula C42H66O15 ChemAxon inchi InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53) ChemAxon inchikey JDGKHHCYVKBIIT-UHFFFAOYSA-N ChemAxon polar_surface_area 253.13 ChemAxon refractivity 200.09 ChemAxon polarizability 87.33 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8975 Specdb::MsMs 8976 Specdb::MsMs 8977 Specdb::MsMs 11588 Specdb::MsMs 11589 Specdb::MsMs 11590 Specdb::MsMs 15647 Specdb::MsMs 15648 Specdb::MsMs 15649 Specdb::MsMs 18260 Specdb::MsMs 18261 Specdb::MsMs 18262 Specdb::MsMs 2250823 Specdb::MsMs 2251561 Specdb::MsMs 2697522 Specdb::MsMs 2697523 Specdb::MsMs 2697524 Specdb::MsMs 2981918 Specdb::MsMs 2981919 Specdb::MsMs 2981920 Specdb::CMs 790125 Specdb::CMs 790126 Specdb::CMs 790127 Specdb::CMs 790128 Specdb::CMs 790129 Specdb::CMs 790130 Specdb::CMs 790131 Specdb::CMs 790132 Specdb::CMs 790133 HMDB34540 #<Reference:0x000055ce306a01b8> Green vegetables Unknown generic