1.0 2010-04-08 22:12:10 UTC 2019-11-26 03:12:32 UTC FDB015978 Cafamarine Occurs in coffee. Cafamarine is found in coffee and coffee products. Atropic Acid, 2-(diethylamino)ethyl Ester Hydrochloride C26H36O10 508.558 508.230847372 17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one 17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one 42612-19-1 OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O InChI=1S/C26H36O10/c27-9-17-19(30)20(31)21(32)23(36-17)35-12-26(33)10-24-5-3-15-14-4-6-34-22(14)16(29)8-25(15,11-28)18(24)2-1-13(26)7-24/h4,6,13,15,17-21,23,27-28,30-33H,1-3,5,7-12H2 TXMUQQBIIGAMBQ-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Naphthofurans Organic compounds Organoheterocyclic compounds Naphthofurans Aromatic heteropolycyclic compounds Acetals Aryl alkyl ketones Benzofurans Cyclic alcohols and derivatives Furans Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Acetal Alcohol Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzofuran Cyclic alcohol Furan Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Ketone Monosaccharide Naphthofuran O-glycosyl compound Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol logp -0.36 ALOGPS logs -2.37 ALOGPS solubility 2.15e+00 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one ChemAxon average_mass 508.558 ChemAxon mono_mass 508.230847372 ChemAxon smiles OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O ChemAxon formula C26H36O10 ChemAxon inchi InChI=1S/C26H36O10/c27-9-17-19(30)20(31)21(32)23(36-17)35-12-26(33)10-24-5-3-15-14-4-6-34-22(14)16(29)8-25(15,11-28)18(24)2-1-13(26)7-24/h4,6,13,15,17-21,23,27-28,30-33H,1-3,5,7-12H2 ChemAxon inchikey TXMUQQBIIGAMBQ-UHFFFAOYSA-N ChemAxon polar_surface_area 170.05 ChemAxon refractivity 123.37 ChemAxon polarizability 52.36 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20501 Specdb::CMs 45171 Specdb::MsMs 87174 Specdb::MsMs 87175 Specdb::MsMs 87176 Specdb::MsMs 149622 Specdb::MsMs 149623 Specdb::MsMs 149624 Specdb::MsMs 2386901 Specdb::MsMs 2386902 Specdb::MsMs 2386903 Specdb::MsMs 2579550 Specdb::MsMs 2579551 Specdb::MsMs 2579552 Specdb::NmrOneD 138190 Specdb::NmrOneD 138191 Specdb::NmrOneD 138192 Specdb::NmrOneD 138193 Specdb::NmrOneD 138194 Specdb::NmrOneD 138195 Specdb::NmrOneD 138196 Specdb::NmrOneD 138197 Specdb::NmrOneD 138198 Specdb::NmrOneD 138199 Specdb::NmrOneD 138200 Specdb::NmrOneD 138201 Specdb::NmrOneD 138202 Specdb::NmrOneD 138203 Specdb::NmrOneD 138204 Specdb::NmrOneD 138205 Specdb::NmrOneD 138206 Specdb::NmrOneD 138207 Specdb::NmrOneD 138208 Specdb::NmrOneD 138209 HMDB37003 #<Reference:0x000055ce3361b0a0> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390