Anhydrosafflor Yellow B (CHEM026737)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:12:24 UTC
Update Date2016-11-09 01:18:19 UTC
Accession NumberCHEM026737
Identification
Common NameAnhydrosafflor Yellow B
ClassSmall Molecule
DescriptionAnhydrosafflor Yellow B is found in fats and oils. Anhydrosafflor Yellow B is isolated from fresh florets of safflower (Carthamus tinctorius
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC48H52O26
Average Molecular Mass1044.911 g/mol
Monoisotopic Mass1044.275 g/mol
CAS Registry Number184840-84-4
IUPAC Name6,7-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
Traditional Name6,7-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
SMILESOCC(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 IdentifierInChI=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+
InChI KeyLBOXAMKXVULZTI-YDWXAUTNSA-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
  • Disaccharide
  • Glycosyl compound
  • Benzofuran
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Tertiary alcohol
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Vinylogous ester
  • Acryloyl-group
  • Dihydrofuran
  • Enone
  • Secondary alcohol
  • Cyclic ketone
  • Ketone
  • Polyol
  • Dialkyl ether
  • Enol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.53 g/LALOGPS
logP-0.34ALOGPS
logP-8.8ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)-6.1ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area480.34 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity249.22 m³·mol⁻¹ChemAxon
Polarizability100.34 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-004i-9000000133-70c6bb5b27f5782f8773Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9200000006-638effd0574fb596818bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i1-3100310559-666c1fe82003283ca639Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014u-8000000692-f34aa1e1b0e7dd6b8582Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9300000032-8a0143c4a2b7d1a3e43bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9600000002-5fdd1cd8c8267c8ce6e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03kc-6000000879-7dfbff23cc36096071b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-2100000249-d6a06d39c5af66516c20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-2110010931-32e9fedb37b300e64b68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-9100000012-1e3dec7841e15e07ef11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9500000232-911412b26301680cc191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0929-9200000534-073ab038bea2d467ca58Spectrum
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 IDHMDB0031914
FooDB IDFDB008602
Phenol Explorer IDNot Available
KNApSAcK IDC00014588
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013412
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.