1.0 2010-04-08 22:10:06 UTC 2019-11-26 03:06:32 UTC FDB012298 Safflomin C Yellow pigment of safflower (Carthamus tinctorius). Safflomin C is found in safflower, fats and oils, and herbs and spices. C30H30O14 614.5508 614.163555668 3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid safflomin C 126093-98-9 OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+ CCEKPTFNQKNHKZ-XCVCLJGOSA-N belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Curcuminoids Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds Acyloins Aromatic monoterpenoids C-glycosyl compounds Carboxylic acids Cyclic ketones Dialkyl ethers Enols Enones Hexoses Hydrocarbon derivatives Hydroxycinnamic acids and derivatives Monocarboxylic acids and derivatives Monocyclic monoterpenoids Organic oxides Oxacyclic compounds Oxanes Phenylpropanoic acids Polyols Primary alcohols Secondary alcohols Styrenes Terpene glycosides Tertiary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Acryloyl-group Acyloin Alcohol Alpha,beta-unsaturated ketone Aromatic heteromonocyclic compound Aromatic monoterpenoid Benzenoid Bis-desmethoxycurcumin C-glycosyl compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Dialkyl ether Enol Enone Ether Glycosyl compound Hexose monosaccharide 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 Chalcones and dihydrochalcones logp -0.01 ALOGPS logs -3.22 ALOGPS solubility 3.70e-01 g/l ALOGPS melting_point Mp 300° dec. logp -0.63 ChemAxon pka_strongest_acidic 2.21 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid ChemAxon average_mass 614.5508 ChemAxon mono_mass 614.163555668 ChemAxon smiles OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O ChemAxon formula C30H30O14 ChemAxon inchi InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+ ChemAxon inchikey CCEKPTFNQKNHKZ-XCVCLJGOSA-N ChemAxon polar_surface_area 262.74 ChemAxon refractivity 151.94 ChemAxon polarizability 59.73 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 10 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 124178 Specdb::NmrOneD 124179 Specdb::NmrOneD 124180 Specdb::NmrOneD 124181 Specdb::NmrOneD 124182 Specdb::NmrOneD 124183 Specdb::NmrOneD 124184 Specdb::NmrOneD 124185 Specdb::NmrOneD 124186 Specdb::NmrOneD 124187 Specdb::NmrOneD 124188 Specdb::NmrOneD 124189 Specdb::NmrOneD 124190 Specdb::NmrOneD 124191 Specdb::NmrOneD 124192 Specdb::NmrOneD 124193 Specdb::NmrOneD 124194 Specdb::NmrOneD 124195 Specdb::NmrOneD 124196 Specdb::NmrOneD 124197 Specdb::MsMs 64629 Specdb::MsMs 64630 Specdb::MsMs 64631 Specdb::MsMs 121845 Specdb::MsMs 121846 Specdb::MsMs 121847 Specdb::MsMs 3055277 Specdb::MsMs 3055278 Specdb::MsMs 3055279 Specdb::MsMs 3111650 Specdb::MsMs 3111651 Specdb::MsMs 3111652 Specdb::CMs 18774 Specdb::CMs 43678 Specdb::CMs 531615 Specdb::CMs 531616 Specdb::CMs 531617 Specdb::CMs 531618 Specdb::CMs 531619 Specdb::CMs 531620 Specdb::CMs 531621 Specdb::CMs 531622 Specdb::CMs 531623 Specdb::CMs 531624 Specdb::CMs 531625 Specdb::CMs 531626 Specdb::CMs 531627 Specdb::CMs 531628 Specdb::CMs 531629 Specdb::CMs 531630 Specdb::CMs 531631 Specdb::CMs 531632 Specdb::CMs 531633 Specdb::CMs 531634 Specdb::CMs 531635 Specdb::CMs 531636 Specdb::CMs 531637 HMDB34052 #<Reference:0x000055ce31f7d578> Fats and oils Unknown generic Herbs and Spices Unknown generic Safflower Type 1 specific Carthamus tinctorius 4222