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Showing Compound Morin (FDB002736)

Record Information
Version1.0
Creation date2010-04-08 22:05:30 UTC
Update date2020-02-24 19:10:36 UTC
Primary IDFDB002736
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMorin
DescriptionMorin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, morin is considered to be a flavonoid. Morin is a bitter tasting compound. Morin is found, on average, in the highest concentration within strawberries (Fragaria X ananassa). Morin has also been detected, but not quantified in, several different foods, such as fruits, redcurrants (Ribes rubrum), bilberries (Vaccinium myrtillus), european cranberries (Vaccinium oxycoccos), and lingonberries (Vaccinium vitis-idaea). This could make morin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Morin.
CAS Number480-16-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.23ALOGPS
logP2.16ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity76.86 m³·mol⁻¹ChemAxon
Polarizability28.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H10O7
IUPAC name2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
InChI KeyYXOLAZRVSSWPPT-UHFFFAOYSA-N
Isomeric SMILESOC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Average Molecular Weight302.2357
Monoisotopic Molecular Weight302.042652674
Classification
Description Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMorin, 5 TMS, GC-MS Spectrumsplash10-0560-3953230000-e5cc9aec411435ccf00eSpectrum
GC-MSMorin, non-derivatized, GC-MS Spectrumsplash10-0560-3953230000-e5cc9aec411435ccf00eSpectrum
Predicted GC-MSMorin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-0490000000-3a567ae73e283a90d7b8Spectrum
Predicted GC-MSMorin, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00l2-2083079000-0968a32b41727ab72dd4Spectrum
Predicted GC-MSMorin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0fk9-0193000000-da94b75048715f96e77f2017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-0002-0910000000-f4855d0bab3b1b8fa1132017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0udj-0159000000-3b5e183acbd84887fe162017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0fk9-0193000000-da94b75048715f96e77f2017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-0002-0910000000-f4855d0bab3b1b8fa1132017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0udj-0159000000-3b5e183acbd84887fe162017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Negativesplash10-0udi-0921000000-ff2132edb15ca1469eef2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-0udi-0984000000-e2028244f5bef38ea2812017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0fmi-0690000000-469ad7488f8e897e6b2d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udi-0229000000-a8199e25b519a14a78982017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udi-0349000000-af5335d9f71bb7b4900b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0fk9-0193000000-da94b75048715f96e77f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0002-0910000000-f4855d0bab3b1b8fa1132017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-08g0-0190000000-32079ac53e69b89566922017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000b-0090000000-7d9c05a11578bc5a57912017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4r-0290000000-4f5d8d64c096e355566f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-0957000000-45912935a7fbe94f54b02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 21V, positivesplash10-0a4r-0190000000-b3e349d09acc7ec37ac42020-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT 21V, positivesplash10-0a4r-0290000000-3ee674d38fa696ed6b1e2020-07-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0029000000-f3c546f2f72d95625bd82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0069000000-59d6756b632a0911dd842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4590000000-74b52db35534b4faccd72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-8f8cf654c4d87d51c34a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0139000000-baaa885f7a846d9e7e5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-5970000000-bcf1a1d494fa93b475742016-08-03View Spectrum
NMRNot Available
ChemSpider ID4444989
ChEMBL IDCHEMBL28626
KEGG Compound IDC10105
Pubchem Compound ID5281670
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID310
DrugBank IDNot Available
HMDB IDHMDB30796
CRC / DFC (Dictionary of Food Compounds) IDCNJ16-I:CNJ16-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00004624
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.