1.0 2010-04-08 22:12:58 UTC 2019-11-26 03:14:29 UTC FDB017230 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid Constituent of Eriobotrya japonica (loquat). 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid is found in fruits. C40H56O7 648.8684 648.402604146 11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,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-carboxylic acid 11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 351333-71-6 COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+ LOYUSEWSBJOCNL-GXDHUFHOSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Secondary alcohol Styrene Triterpenoid logp 7.30 ALOGPS logs -6.04 ALOGPS solubility 5.96e-04 g/l ALOGPS logp 8.08 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,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-carboxylic acid ChemAxon average_mass 648.8684 ChemAxon mono_mass 648.402604146 ChemAxon smiles COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O ChemAxon formula C40H56O7 ChemAxon inchi InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+ ChemAxon inchikey LOYUSEWSBJOCNL-GXDHUFHOSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 183.07 ChemAxon polarizability 74.61 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83514 Specdb::MsMs 83515 Specdb::MsMs 83516 Specdb::MsMs 145128 Specdb::MsMs 145129 Specdb::MsMs 145130 Specdb::MsMs 2441464 Specdb::MsMs 2441465 Specdb::MsMs 2441466 Specdb::MsMs 2524683 Specdb::MsMs 2524684 Specdb::MsMs 2524685 Specdb::CMs 12320 Specdb::CMs 640387 Specdb::CMs 640388 Specdb::CMs 640389 Specdb::CMs 640390 Specdb::CMs 640391 Specdb::CMs 640392 Specdb::CMs 640393 Specdb::CMs 640394 Specdb::CMs 640395 Specdb::CMs 640396 Specdb::CMs 640397 Specdb::CMs 640398 Specdb::CMs 640399 Specdb::CMs 793757 HMDB38021 #<Reference:0x000055ce3291b0a8> Fruits Unknown generic