Carthamin (CHEM028028)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:10:15 UTC
Update Date2016-11-09 01:18:35 UTC
Accession NumberCHEM028028
Identification
Common NameCarthamin
ClassSmall Molecule
DescriptionCarthamin is found in fats and oils. Red pigment of flower petals of Carthamus tinctorius (safflower) Carthamin is a natural red pigment derived from safflower (Carthamus tinctorius), earlier known as carthamine. It is used as a dye and a food coloring. As a food additive, it is known as Natural Red 26
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C.I. natural red 26HMDB
CarthamineHMDB
Chemical FormulaC43H42O22
Average Molecular Mass910.780 g/mol
Monoisotopic Mass910.217 g/mol
CAS Registry Number36338-96-2
IUPAC Name(2E)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-({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}methylidene)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
Traditional Name(2E)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-({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}methylidene)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
SMILESOCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(\C=C2/C(=O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O
InChI IdentifierInChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13+
InChI KeyWLYGSPLCNKYESI-CAMZRRETSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids and derivatives
Alternative Parents
Substituents
  • Hydroxycinnamic acid or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • M-benzoquinone
  • O-quinomethane
  • Quinomethane
  • Quinone
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Phenol
  • Acyloin
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Tertiary alcohol
  • Vinylogous acid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Enol
  • Primary alcohol
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP-0.03ALOGPS
logP-3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-0.82ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area407.26 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity221.34 m³·mol⁻¹ChemAxon
Polarizability88.5 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0200210497-3bcc6df9bdc0fdb40e1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01oy-1800300391-16d921ffdfa96b1708b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054t-0416231790-566ca0899aebe4bb9d01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0100043924-2c0f6046bff1e065d31aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-4900001110-a243edc801f0ed687962Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01po-8900000010-0283abecf3d7c8db7feeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0001000957-e6bbb8d8eca7a19aa019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056u-3100011920-8d94f11dc15deb4941d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mk-2910066710-7bf8742df1d8c542ac7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0100000769-0a885f846a0d2ec3850dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3500009631-1e754b859ef6efee9c57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-040r-7602007921-3cc93606ee1db21ccd5bSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033898
FooDB IDFDB012093
Phenol Explorer IDNot Available
KNApSAcK IDC00006339
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCarthamin
Chemspider ID35013673
ChEBI IDNot Available
PubChem Compound ID137185914
Kegg Compound IDC16941
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Hiramatsu M, Takahashi T, Komatsu M, Kido T, Kasahara Y: Antioxidant and neuroprotective activities of Mogami-benibana (safflower, Carthamus tinctorius Linne). Neurochem Res. 2009 Apr;34(4):795-805. doi: 10.1007/s11064-008-9884-5. Epub 2008 Dec 12.
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.