1.0 2010-04-08 22:15:33 UTC 2025-11-19 02:36:11 UTC FDB021217 PRE Isolated from the flowers of Carthamus tinctorius (safflower). PRE is found in fats and oils and herbs and spices. C44H44O24 956.8058 956.222252336 2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{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}acetic acid {2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}({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})acetic acid 160564-02-3 OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6- ITBPOPSLMGJTQH-CBIKUMSCSA-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 Acyloins Aromatic monoterpenoids C-glycosyl compounds Carboxylic acids Cyclic ketones Dialkyl ethers Enols Enones Hydrocarbon derivatives Hydroxycinnamic acids and derivatives Monocarboxylic 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 Acyloin Alcohol Alpha,beta-unsaturated ketone Aromatic heteromonocyclic compound Aromatic monoterpenoid Benzenoid C-glycosyl compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Dialkyl ether Enol Enone Ether Glycosyl compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocarboxylic acid or derivatives 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 -0.41 ALOGPS logs -3.35 ALOGPS solubility 4.32e-01 g/l ALOGPS melting_point Mp 300° logp -4.3 ChemAxon pka_strongest_acidic -0.32 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{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}acetic acid ChemAxon average_mass 956.8058 ChemAxon mono_mass 956.222252336 ChemAxon smiles OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O ChemAxon formula C44H44O24 ChemAxon inchi InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6- ChemAxon inchikey ITBPOPSLMGJTQH-CBIKUMSCSA-N ChemAxon polar_surface_area 447.72 ChemAxon refractivity 228.72 ChemAxon polarizability 89.31 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 24 ChemAxon donor_count 17 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 46102 Specdb::NmrOneD 46103 Specdb::NmrOneD 46104 Specdb::NmrOneD 46105 Specdb::NmrOneD 46106 Specdb::NmrOneD 46107 Specdb::NmrOneD 46108 Specdb::NmrOneD 46109 Specdb::NmrOneD 46110 Specdb::NmrOneD 46111 Specdb::NmrOneD 46112 Specdb::NmrOneD 46113 Specdb::NmrOneD 46114 Specdb::NmrOneD 46115 Specdb::NmrOneD 46116 Specdb::NmrOneD 46117 Specdb::NmrOneD 46118 Specdb::NmrOneD 46119 Specdb::NmrOneD 46120 Specdb::NmrOneD 46121 Specdb::MsMs 288382 Specdb::MsMs 288383 Specdb::MsMs 288384 Specdb::MsMs 327475 Specdb::MsMs 327476 Specdb::MsMs 327477 Specdb::MsMs 2831587 Specdb::MsMs 2831588 Specdb::MsMs 2831589 Specdb::MsMs 2847827 Specdb::MsMs 2847828 Specdb::MsMs 2847829 HMDB41300 #<Reference:0x000055ce2ece63a8> Fats and oils Unknown generic Herbs and Spices Unknown generic