1.0 2010-04-08 22:15:03 UTC 2019-11-26 03:18:59 UTC FDB020474 Hydroxysafflor yellow A Constituent of the flower petals of Carthamus tinctorius (safflower). Hydroxysafflor yellow A is found in fats and oils and herbs and spices. Safflomin a C27H32O16 612.5334 612.169034976 3,4,5-trihydroxy-2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one 3,4,5-trihydroxy-2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one 146087-19-6 OCC1OC(C(O)C(O)C1O)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C/C2=CC=C(O)C=C2)C1=O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3- LIPJRCGLQNIXGO-UTCJRWHESA-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 heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds C-glycosyl compounds Cyclic ketones Dialkyl ethers Enols Enones Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Styrenes Tertiary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid Acryloyl-group Alcohol Alpha,beta-unsaturated ketone Aromatic heteromonocyclic compound Benzenoid C-glycosyl compound Carbonyl group Cyclic ketone Dialkyl ether Enol Enone Ether 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 Secondary alcohol Styrene Tertiary alcohol Vinylogous acid logp -1.48 ALOGPS logs -2.23 ALOGPS solubility 3.63e+00 g/l ALOGPS logp -4.6 ChemAxon pka_strongest_acidic -0.19 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3,4,5-trihydroxy-2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one ChemAxon average_mass 612.5334 ChemAxon mono_mass 612.169034976 ChemAxon smiles OCC1OC(C(O)C(O)C1O)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C/C2=CC=C(O)C=C2)C1=O ChemAxon formula C27H32O16 ChemAxon inchi InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3- ChemAxon inchikey LIPJRCGLQNIXGO-UTCJRWHESA-N ChemAxon polar_surface_area 295.36 ChemAxon refractivity 142.52 ChemAxon polarizability 58.03 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 302119 Specdb::MsMs 302120 Specdb::MsMs 302121 Specdb::MsMs 344761 Specdb::MsMs 344762 Specdb::MsMs 344763 Specdb::MsMs 2464743 Specdb::MsMs 2464744 Specdb::MsMs 2464745 Specdb::MsMs 2501171 Specdb::MsMs 2501172 Specdb::MsMs 2501173 Specdb::NmrOneD 42802 Specdb::NmrOneD 42803 Specdb::NmrOneD 42804 Specdb::NmrOneD 42805 Specdb::NmrOneD 42806 Specdb::NmrOneD 42807 Specdb::NmrOneD 42808 Specdb::NmrOneD 42809 Specdb::NmrOneD 42810 Specdb::NmrOneD 42811 Specdb::NmrOneD 42812 Specdb::NmrOneD 42813 Specdb::NmrOneD 42814 Specdb::NmrOneD 42815 Specdb::NmrOneD 42816 Specdb::NmrOneD 42817 Specdb::NmrOneD 42818 Specdb::NmrOneD 42819 Specdb::NmrOneD 42820 Specdb::NmrOneD 42821 Specdb::CMs 16313 Specdb::CMs 46897 Specdb::CMs 524265 Specdb::CMs 524266 Specdb::CMs 524267 Specdb::CMs 524268 Specdb::CMs 524269 Specdb::CMs 524270 Specdb::CMs 524271 Specdb::CMs 524272 Specdb::CMs 524273 Specdb::CMs 524274 Specdb::CMs 524275 Specdb::CMs 524276 Specdb::CMs 524277 Specdb::CMs 524278 Specdb::CMs 524279 Specdb::CMs 524280 Specdb::CMs 524281 Specdb::CMs 524282 Specdb::CMs 524283 Specdb::CMs 524284 Specdb::CMs 524285 Specdb::CMs 524286 Specdb::CMs 524287 HMDB40677 #<Reference:0x000055ce317add48> Fats and oils Unknown generic Herbs and Spices Unknown generic