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Showing Compound Marshrin (FDB011941)

Record Information
Version1.0
Creation date2010-04-08 22:09:54 UTC
Update date2019-11-26 03:05:47 UTC
Primary IDFDB011941
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMarshrin
DescriptionMarshrin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Marshrin has been detected, but not quantified in, citrus. This could make marshrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marshrin.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.65 g/LALOGPS
logP1.63ALOGPS
logP1.21ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)11.16ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.36 m³·mol⁻¹ChemAxon
Polarizability27.89 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H14O6
IUPAC name8-{4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}-7-methoxy-2H-chromen-2-one
InChI IdentifierInChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)10-8(18-2)5-3-7-4-6-9(16)19-11(7)10/h3-6,12-14,17H,1-2H3
InChI KeyVUIRVFUCVWAGFV-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(C2OC(O)C3(C)OC23)C2=C(C=CC(=O)O2)C=C1
Average Molecular Weight290.2681
Monoisotopic Molecular Weight290.07903818
Classification
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Para-dioxane
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Hemiacetal
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMarshrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pbc-5090000000-0643767d56d6942fa0c5Spectrum
Predicted GC-MSMarshrin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fgc-9153000000-953d329774dfd34420f1Spectrum
Predicted GC-MSMarshrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMarshrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-615f8ce217d9d2c4c9b32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r6-0390000000-ea6b58f1e71cc0fa2a1a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-1890000000-4af2a6dc5ff6aabfa6992015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-de921fd7bee682ec65e82015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0290000000-1db0c4afb5e3727a0ea22015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0arr-4960000000-d509d7206901cccacaa82015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-95912fc4e8a2868727f82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-e2151ad40a991fb233bc2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1790000000-9911b60df75e4e924e982021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-eeb99073b090db72bbe02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0390000000-ba74e75da0070996f9812021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009f-1690000000-a128887864ac98f368612021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33783
CRC / DFC (Dictionary of Food Compounds) IDHBY67-S:HBY67-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference