1.0 2010-04-08 22:08:09 UTC 2019-11-26 03:02:52 UTC FDB008602 Anhydrosafflor Yellow B Isolated from fresh florets of safflower (Carthamus tinctorius). Anhydrosafflor Yellow B is found in safflower and fats and oils. Anhydrosafflor yellow B C48H52O26 1044.9109 1044.274681836 6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,7-tetrahydro-1-benzofuran-4-one 6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-4-one 184840-84-4 OCC(O)C(O)C(O)C1OC2=C(C1C1=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C1=O)C(=O)C(C(=O)\C=C\C1=CC=C(O)C=C1)=C(O)C2(O)C1OC(CO)C(O)C(O)C1O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-71H,13-15H2/b11-5+,12-6+ LBOXAMKXVULZTI-YDWXAUTNSA-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 Benzofurans C-glycosyl compounds Cyclic ketones Dialkyl ethers Dihydrofurans Disaccharides Enols Enones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols 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 Benzofuran C-glycosyl compound Carbonyl group Cyclic ketone Dialkyl ether Dihydrofuran Disaccharide Enol Enone Ether Glycosyl compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene Tertiary alcohol Vinylogous acid Vinylogous ester logp -0.34 ALOGPS logs -3.29 ALOGPS solubility 5.30e-01 g/l ALOGPS logp -8.8 ChemAxon pka_strongest_acidic -6.1 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,7-tetrahydro-1-benzofuran-4-one ChemAxon average_mass 1044.9109 ChemAxon mono_mass 1044.274681836 ChemAxon smiles OCC(O)C(O)C(O)C1OC2=C(C1C1=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C1=O)C(=O)C(C(=O)\C=C\C1=CC=C(O)C=C1)=C(O)C2(O)C1OC(CO)C(O)C(O)C1O ChemAxon formula C48H52O26 ChemAxon inchi InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-71H,13-15H2/b11-5+,12-6+ ChemAxon inchikey LBOXAMKXVULZTI-YDWXAUTNSA-N ChemAxon polar_surface_area 480.34 ChemAxon refractivity 249.22 ChemAxon polarizability 100.34 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 26 ChemAxon donor_count 19 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 166029 Specdb::NmrOneD 166030 Specdb::NmrOneD 166031 Specdb::NmrOneD 166032 Specdb::NmrOneD 166033 Specdb::NmrOneD 166034 Specdb::NmrOneD 166035 Specdb::NmrOneD 166036 Specdb::NmrOneD 166037 Specdb::NmrOneD 166038 Specdb::NmrOneD 166039 Specdb::NmrOneD 166040 Specdb::NmrOneD 166041 Specdb::NmrOneD 166042 Specdb::NmrOneD 166043 Specdb::NmrOneD 166044 Specdb::NmrOneD 166045 Specdb::NmrOneD 166046 Specdb::NmrOneD 166047 Specdb::NmrOneD 166048 Specdb::MsMs 104946 Specdb::MsMs 104947 Specdb::MsMs 104948 Specdb::MsMs 171330 Specdb::MsMs 171331 Specdb::MsMs 171332 Specdb::MsMs 3039934 Specdb::MsMs 3039935 Specdb::MsMs 3039936 Specdb::MsMs 3100998 Specdb::MsMs 3100999 Specdb::MsMs 3101000 HMDB31914 #<Reference:0x000055ce304f54d0> Fats and oils Unknown generic Safflower Type 1 specific Carthamus tinctorius 4222