1.0 2010-04-08 22:10:16 UTC 2019-11-26 03:07:11 UTC FDB012610 Mammea B/AC Constituent of Mammea americana (mamey) seeds. Mammea B/AC is found in fruits. 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI 6-Butyryl-5,7-dihydroxy-8-isopentenyl-4-propylcoumarin C21H26O5 358.4281 358.178023942 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-propylchromen-2-one 38537-84-7 CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 HDHKEYMZRICGLG-UHFFFAOYSA-N belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. 7-hydroxycoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Aryl alkyl ketones Butyrophenones Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 7-hydroxycoumarin Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Butyrophenone Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Vinylogous acid logp 4.09 ALOGPS logs -4.22 ALOGPS solubility 2.17e-02 g/l ALOGPS melting_point Mp 127-128.5° logp 6.1 ChemAxon pka_strongest_acidic 8.05 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one ChemAxon average_mass 358.4281 ChemAxon mono_mass 358.178023942 ChemAxon smiles CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O ChemAxon formula C21H26O5 ChemAxon inchi InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 ChemAxon inchikey HDHKEYMZRICGLG-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 102.87 ChemAxon polarizability 39.89 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17150 Specdb::CMs 43794 Specdb::CMs 136333 Specdb::CMs 144067 Specdb::MsMs 10196 Specdb::MsMs 10197 Specdb::MsMs 10198 Specdb::MsMs 16868 Specdb::MsMs 16869 Specdb::MsMs 16870 Specdb::MsMs 2746378 Specdb::MsMs 2746379 Specdb::MsMs 2746380 Specdb::MsMs 2932110 Specdb::MsMs 2932111 Specdb::MsMs 2932112 HMDB34275 #<Reference:0x00007f093c070ef8> Fruits Unknown generic