1.0 2010-04-08 22:15:02 UTC 2019-11-26 03:18:58 UTC FDB020462 3-trans-p-Coumaroylrotundic acid Constituent of Eriobotrya japonica (loquat). 3-trans-p-Coumaroylrotundic acid is found in loquat and fruits. 3-trans-p-Coumaroylrotundic acid Ethanol, magnesium salt Ethanol, magnesium salt (2:1) Magnesium ethanolate Magnesium ethoxide Magnesium ethylate C39H54O7 634.8419 634.386954082 1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 144624-03-3 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+ WSWPNGAODCKAHB-NTEUORMPSA-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 Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Primary alcohols Steroids and steroid derivatives Styrenes Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Primary alcohol Steroid Styrene Tertiary alcohol Triterpenoid logp 6.34 ALOGPS logs -6.00 ALOGPS solubility 6.32e-04 g/l ALOGPS logp 6.79 ChemAxon pka_strongest_acidic 4.64 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-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 634.8419 ChemAxon mono_mass 634.386954082 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O ChemAxon formula C39H54O7 ChemAxon inchi InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+ ChemAxon inchikey WSWPNGAODCKAHB-NTEUORMPSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 178.63 ChemAxon polarizability 72.39 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 299005 Specdb::MsMs 299006 Specdb::MsMs 299007 Specdb::MsMs 340909 Specdb::MsMs 340910 Specdb::MsMs 340911 Specdb::MsMs 3049961 Specdb::MsMs 3049962 Specdb::MsMs 3049963 Specdb::MsMs 3117968 Specdb::MsMs 3117969 Specdb::MsMs 3117970 Specdb::CMs 592808 Specdb::CMs 592809 Specdb::CMs 592810 Specdb::CMs 592811 Specdb::CMs 592812 Specdb::CMs 592813 Specdb::CMs 592814 Specdb::CMs 592815 Specdb::CMs 592816 Specdb::CMs 592817 Specdb::CMs 592818 Specdb::CMs 592819 Specdb::CMs 592820 Specdb::CMs 592821 Specdb::CMs 592822 Specdb::CMs 592823 Specdb::CMs 592824 Specdb::CMs 592825 Specdb::CMs 592826 Specdb::CMs 592827 Specdb::CMs 592828 Specdb::CMs 592829 Specdb::CMs 592830 Specdb::CMs 592831 Specdb::CMs 793236 HMDB40667 #<Reference:0x000055ce30796dd8> Fruits Unknown generic Loquat Type 1 specific Eriobotrya japonica 32224