1.0 2010-04-08 22:10:31 UTC 2025-11-18 23:41:07 UTC FDB013078 Secaloside A Constituent of the pollen of rye (Secale cereale). Secaloside A is found in cereals and cereal products and rye. C46H51NO24 1001.8894 1001.280101565 (6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate (6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate 188834-49-3 COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O InChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60) YKJNAQAMDVTTGV-UHFFFAOYSA-N belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Saccharolipids Organic compounds Lipids and lipid-like molecules Saccharolipids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 3-alkylindoles Alkyl aryl ethers Anisoles Azacyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic carboximidic acids Disaccharides Hydrocarbon derivatives Indanes Indolyl carboxylic acids and derivatives Ketals Lactones Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Tetrahydrofurans Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-alkylindole Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic carboximidic acid Disaccharide Ether Glycosyl compound Hydrocarbon derivative Indane Indole Indole or derivatives Indolyl carboxylic acid derivative Ketal Lactone Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Saccharolipid Secondary alcohol Tetrahydrofuran Tricarboxylic acid or derivatives logp 0.46 ALOGPS logs -2.32 ALOGPS solubility 4.84e+00 g/l ALOGPS melting_point Mp 178-186° dec. logp -2.3 ChemAxon pka_strongest_acidic 9.47 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate ChemAxon average_mass 1001.8894 ChemAxon mono_mass 1001.280101565 ChemAxon smiles COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C46H51NO24 ChemAxon inchi InChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60) ChemAxon inchikey YKJNAQAMDVTTGV-UHFFFAOYSA-N ChemAxon polar_surface_area 385.91 ChemAxon refractivity 229.34 ChemAxon polarizability 96.45 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 21 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12923 Specdb::MsMs 12924 Specdb::MsMs 12925 Specdb::MsMs 19595 Specdb::MsMs 19596 Specdb::MsMs 19597 Specdb::MsMs 2353996 Specdb::MsMs 2353997 Specdb::MsMs 2353998 Specdb::MsMs 2585072 Specdb::MsMs 2585073 Specdb::MsMs 2585074 Specdb::NmrOneD 126578 Specdb::NmrOneD 126579 Specdb::NmrOneD 126580 Specdb::NmrOneD 126581 Specdb::NmrOneD 126582 Specdb::NmrOneD 126583 Specdb::NmrOneD 126584 Specdb::NmrOneD 126585 Specdb::NmrOneD 126586 Specdb::NmrOneD 126587 Specdb::NmrOneD 126588 Specdb::NmrOneD 126589 Specdb::NmrOneD 126590 Specdb::NmrOneD 126591 Specdb::NmrOneD 126592 Specdb::NmrOneD 126593 Specdb::NmrOneD 126594 Specdb::NmrOneD 126595 Specdb::NmrOneD 126596 Specdb::NmrOneD 126597 HMDB0034565 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Rye Type 1 specific Secale cereale 4550