1.0 2010-04-08 22:09:44 UTC 2019-11-26 03:05:07 UTC FDB011603 Safflor Yellow B Pigment from the flowers of Carthamus tinctorius (safflower). Safflor Yellow B is found in safflower, fats and oils, and herbs and spices. 1-Deoxy-1,1-bis[3-b-D-glucopyranosyl-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-1,4-cyclohexadien-1-yl]-D-glucitol, 9CI Safflor yellow B C48H54O27 1062.9262 1062.285246522 3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(2,3,4,5,6-pentahydroxy-1-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}hexyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one 3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(2,3,4,5,6-pentahydroxy-1-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}hexyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one 91574-92-4 OCC(O)C(O)C(O)C(O)C(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)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/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-73H,13-15H2/b11-5-,12-6+ WBKUQZJRZIYAJL-JTAXDKCCSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds Aromatic monoterpenoids C-glycosyl compounds Cyclic ketones Dialkyl ethers Enols Enones Fatty alcohols Hydrocarbon derivatives Hydroxycinnamic acids and derivatives Monocyclic monoterpenoids Monosaccharides 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 Aromatic monoterpenoid Benzenoid C-glycosyl compound Carbonyl group Cyclic ketone Dialkyl ether Enol Enone Ether Fatty acyl Fatty alcohol Glycosyl compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Monocyclic monoterpenoid Monosaccharide Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene Terpene glycoside Tertiary alcohol Vinylogous acid logp -0.55 ALOGPS logs -3.10 ALOGPS solubility 8.44e-01 g/l ALOGPS logp -9.5 ChemAxon pka_strongest_acidic -5.8 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(2,3,4,5,6-pentahydroxy-1-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}hexyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one ChemAxon average_mass 1062.9262 ChemAxon mono_mass 1062.285246522 ChemAxon smiles OCC(O)C(O)C(O)C(O)C(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)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 C48H54O27 ChemAxon inchi InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-73H,13-15H2/b11-5-,12-6+ ChemAxon inchikey WBKUQZJRZIYAJL-JTAXDKCCSA-N ChemAxon polar_surface_area 511.57 ChemAxon refractivity 252.74 ChemAxon polarizability 101.56 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 27 ChemAxon donor_count 21 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 120458 Specdb::NmrOneD 120459 Specdb::NmrOneD 120460 Specdb::NmrOneD 120461 Specdb::NmrOneD 120462 Specdb::NmrOneD 120463 Specdb::NmrOneD 120464 Specdb::NmrOneD 120465 Specdb::NmrOneD 120466 Specdb::NmrOneD 120467 Specdb::NmrOneD 120468 Specdb::NmrOneD 120469 Specdb::NmrOneD 120470 Specdb::NmrOneD 120471 Specdb::NmrOneD 120472 Specdb::NmrOneD 120473 Specdb::NmrOneD 120474 Specdb::NmrOneD 120475 Specdb::NmrOneD 120476 Specdb::NmrOneD 120477 Specdb::MsMs 108327 Specdb::MsMs 108328 Specdb::MsMs 108329 Specdb::MsMs 175521 Specdb::MsMs 175522 Specdb::MsMs 175523 Specdb::MsMs 2310998 Specdb::MsMs 2310999 Specdb::MsMs 2311000 Specdb::MsMs 2651585 Specdb::MsMs 2651586 Specdb::MsMs 2651587 HMDB33541 #<Reference:0x0000561272af42b0> Fats and oils Unknown generic Herbs and Spices Unknown generic Safflower Type 1 specific Carthamus tinctorius 4222