1.0 2010-04-08 22:12:08 UTC 2018-05-29 01:23:32 UTC FDB015937 28-Glucopyranosyl-3-methyloleanolic acid Isolated from Calendula officinalis (pot marigold) [DFC] 28-Glucopyranosyl-3-methyloleanolic acid 28-O-b-D-Glucopyranosyl-3-methyloleanolic acid C37H60O8 632.8675 632.428818896 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 51996-63-5 COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C InChI=1S/C37H60O8/c1-32(2)15-17-37(31(42)45-30-29(41)28(40)27(39)23(20-38)44-30)18-16-35(6)21(22(37)19-32)9-10-25-34(5)13-12-26(43-8)33(3,4)24(34)11-14-36(25,35)7/h9,22-30,38-41H,10-20H2,1-8H3 RMYQUHMJDCWPQR-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 Carbonyl compounds Carboxylic acid esters Dialkyl ethers Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 5.50 ALOGPS logs -5.14 ALOGPS solubility 4.62e-03 g/l ALOGPS logp 4.97 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 632.8675 ChemAxon mono_mass 632.428818896 ChemAxon smiles COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C ChemAxon formula C37H60O8 ChemAxon inchi InChI=1S/C37H60O8/c1-32(2)15-17-37(31(42)45-30-29(41)28(40)27(39)23(20-38)44-30)18-16-35(6)21(22(37)19-32)9-10-25-34(5)13-12-26(43-8)33(3,4)24(34)11-14-36(25,35)7/h9,22-30,38-41H,10-20H2,1-8H3 ChemAxon inchikey RMYQUHMJDCWPQR-UHFFFAOYSA-N ChemAxon polar_surface_area 125.68 ChemAxon refractivity 170.81 ChemAxon polarizability 71.97 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98055 Specdb::MsMs 98056 Specdb::MsMs 98057 Specdb::MsMs 162888 Specdb::MsMs 162889 Specdb::MsMs 162890 Specdb::MsMs 2272353 Specdb::MsMs 2272354 Specdb::MsMs 2272355 Specdb::MsMs 3070026 Specdb::MsMs 3070027 Specdb::MsMs 3070028 Specdb::CMs 20172 Specdb::CMs 588682 Specdb::CMs 588683 Specdb::CMs 588684 Specdb::CMs 588685 Specdb::CMs 588686 Specdb::CMs 588687 Specdb::CMs 588688 Specdb::CMs 588689 Specdb::CMs 588690 Specdb::CMs 588691 Specdb::CMs 588692 Specdb::CMs 588693 Specdb::CMs 588694 Specdb::CMs 588695 Specdb::CMs 588696 Specdb::CMs 588697 Specdb::CMs 588698 Specdb::CMs 588699 Specdb::CMs 588700 Specdb::CMs 588701 Specdb::CMs 588702 Specdb::CMs 588703 Specdb::CMs 588704 Specdb::CMs 588705 HMDB36966 #<Reference:0x000055ce307323d8>