1.0 2010-04-08 22:04:40 UTC 2020-02-24 19:10:12 UTC FDB000679 Safflor Yellow A Yellow pigment of flower petals of Carthamus tinctorius (safflower). Safflor Yellow A is found in safflower, fats and oils, and herbs and spices. Safflor yellow A C27H30O15 594.5181 594.15847029 5,6,10,11-tetrahydroxy-4-(hydroxymethyl)-12-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(9),11-dien-13-one 5,6,10,11-tetrahydroxy-4-(hydroxymethyl)-12-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(9),11-dien-13-one 85532-77-0 OCC1OC2C(OC3=C2C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C3(O)C2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C27H30O15/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-39H,7-8H2/b6-3+ YKDBQWHZEDSTAI-ZZXKWVIFSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds C-glycosyl compounds Dialkyl ethers Dihydrofurans Enols Enones Furans Furopyrans Hexoses Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Styrenes Tertiary alcohols Vinylogous acids Vinylogous esters 1-hydroxy-2-unsubstituted benzenoid Acryloyl-group Alcohol Alpha,beta-unsaturated ketone Aromatic heteropolycyclic compound Benzenoid C-glycosyl compound Carbonyl group Dialkyl ether Dihydrofuran Enol Enone Ether Furan Furopyran Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Secondary alcohol Styrene Tertiary alcohol Vinylogous acid Vinylogous ester logp -0.83 ALOGPS logs -2.23 ALOGPS solubility 3.46e+00 g/l ALOGPS logp -4 ChemAxon pka_strongest_acidic -0.21 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,6,10,11-tetrahydroxy-4-(hydroxymethyl)-12-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(9),11-dien-13-one ChemAxon average_mass 594.5181 ChemAxon mono_mass 594.15847029 ChemAxon smiles OCC1OC2C(OC3=C2C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C3(O)C2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C27H30O15 ChemAxon inchi InChI=1S/C27H30O15/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-39H,7-8H2/b6-3+ ChemAxon inchikey YKDBQWHZEDSTAI-ZZXKWVIFSA-N ChemAxon polar_surface_area 264.13 ChemAxon refractivity 139.01 ChemAxon polarizability 57.34 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 109798 Specdb::NmrOneD 109799 Specdb::NmrOneD 109800 Specdb::NmrOneD 109801 Specdb::NmrOneD 109802 Specdb::NmrOneD 109803 Specdb::NmrOneD 109804 Specdb::NmrOneD 109805 Specdb::NmrOneD 109806 Specdb::NmrOneD 109807 Specdb::NmrOneD 109808 Specdb::NmrOneD 109809 Specdb::NmrOneD 109810 Specdb::NmrOneD 109811 Specdb::NmrOneD 109812 Specdb::NmrOneD 109813 Specdb::NmrOneD 109814 Specdb::NmrOneD 109815 Specdb::NmrOneD 109816 Specdb::NmrOneD 109817 Specdb::MsMs 95187 Specdb::MsMs 95188 Specdb::MsMs 95189 Specdb::MsMs 159375 Specdb::MsMs 159376 Specdb::MsMs 159377 Specdb::MsMs 2355918 Specdb::MsMs 2355919 Specdb::MsMs 2355920 Specdb::MsMs 2607138 Specdb::MsMs 2607139 Specdb::MsMs 2607140 Specdb::CMs 15294 Specdb::CMs 282968 Specdb::CMs 431413 Specdb::CMs 431414 Specdb::CMs 431415 Specdb::CMs 431416 Specdb::CMs 431417 Specdb::CMs 431418 Specdb::CMs 431419 Specdb::CMs 431420 Specdb::CMs 431421 Specdb::CMs 431422 Specdb::CMs 431423 Specdb::CMs 431424 Specdb::CMs 431425 Specdb::CMs 431426 Specdb::CMs 431427 Specdb::CMs 431428 Specdb::CMs 431429 Specdb::CMs 431430 Specdb::CMs 431431 Specdb::CMs 431432 Specdb::CMs 431433 Specdb::CMs 431434 Specdb::CMs 431435 HMDB29537 #<Reference:0x000055ce32621730> Fats and oils Unknown generic Herbs and Spices Unknown generic Safflower Type 1 specific Carthamus tinctorius 4222