1.0 2010-04-08 22:15:02 UTC 2019-11-26 03:18:56 UTC FDB020443 3-trans-Caffeoyltormentic acid Constituent of Eriobotrya japonica (loquat). 3-trans-Caffeoyltormentic acid is found in loquat and fruits. 3-trans-Caffeoyltormentic acid C39H54O8 650.8413 650.381868704 10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-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 10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 144604-16-0 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+ MFPIVTNHMCQSEM-UKTHLTGXSA-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 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Secondary alcohols Styrenes Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives 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 Secondary alcohol Styrene Tertiary alcohol Triterpenoid logp 5.95 ALOGPS logs -5.54 ALOGPS solubility 1.89e-03 g/l ALOGPS logp 6.7 ChemAxon pka_strongest_acidic 4.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac 10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-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 650.8413 ChemAxon mono_mass 650.381868704 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O ChemAxon formula C39H54O8 ChemAxon inchi InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+ ChemAxon inchikey MFPIVTNHMCQSEM-UKTHLTGXSA-N ChemAxon polar_surface_area 144.52 ChemAxon refractivity 180.19 ChemAxon polarizability 72.95 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15440 Specdb::CMs 644493 Specdb::CMs 644494 Specdb::CMs 644495 Specdb::CMs 644496 Specdb::CMs 644497 Specdb::CMs 644498 Specdb::CMs 644499 Specdb::CMs 644500 Specdb::CMs 644501 Specdb::CMs 644502 Specdb::CMs 644503 Specdb::CMs 644504 Specdb::CMs 644505 Specdb::CMs 644506 Specdb::CMs 644507 Specdb::CMs 644508 Specdb::CMs 644509 Specdb::CMs 644510 Specdb::CMs 644511 Specdb::CMs 644512 Specdb::CMs 644513 Specdb::CMs 644514 Specdb::CMs 644515 Specdb::CMs 644516 Specdb::MsMs 300214 Specdb::MsMs 300215 Specdb::MsMs 300216 Specdb::MsMs 342424 Specdb::MsMs 342425 Specdb::MsMs 342426 Specdb::MsMs 3050342 Specdb::MsMs 3050343 Specdb::MsMs 3050344 Specdb::MsMs 3120001 Specdb::MsMs 3120002 Specdb::MsMs 3120003 HMDB40650 #<Reference:0x000055ce2dd8d438> Fruits Unknown generic Loquat Type 1 specific Eriobotrya japonica 32224 Anti-viral 689 A substance that destroys or inhibits replication of viruses. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.