Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) (CHEM026557)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:04:31 UTC
Update Date2016-11-09 01:18:17 UTC
Accession NumberCHEM026557
Identification
Common NamePatuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside])
ClassSmall Molecule
DescriptionPatuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) is found in green vegetables. Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) is a constituent of spinach (Spinacea oleracea) leaves
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[[O-D-apio-beta-D-Furanosyl-(1->2)-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-oneHMDB
Patuletin 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]HMDB
Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucosideHMDB
Patuletin 3-O-beta-D-(2''-feruloylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranosideHMDB
Quercetagetin 6-methyl ether 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]HMDB
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC43H48O25
Average Molecular Mass964.826 g/mol
Monoisotopic Mass964.248 g/mol
CAS Registry Number195206-61-2
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1
InChI IdentifierInChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1
InChI KeyVSMDAOFJZBLZOB-JFGFUAGISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility1.49 g/LALOGPS
logP1ALOGPS
logP-0.78ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.95ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area389.43 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity222.83 m³·mol⁻¹ChemAxon
Polarizability93.09 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, Positivesplash10-00lr-0409002154-cf8950054f1ef3e24d17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0209202010-a4886d91b2b16044abc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-1509111010-283feae74d964facae57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01qc-0907001337-9132d3467f4df4d8aa70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lv-0905001011-0fa584c803a3ff8df689Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-0902000000-2944aae3a42f0f89fad3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000009-385fad7f591e01d17d28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0005000009-861039eb2d67f80be2caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0009000000-e5844f3a947a5bb7a238Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000002-0815b6c0125702ac1833Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0160-0009000009-d266177b440180ef7a86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009000000-2211a8b66d5705a6bfd7Spectrum
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 IDHMDB0031585
FooDB IDFDB008211
Phenol Explorer ID358
KNApSAcK IDC00013948
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776909
ChEBI IDNot Available
PubChem Compound ID101714006
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.