Record Information
Version1.0
Creation date2010-04-08 22:15:21 UTC
Update date2019-11-26 03:19:37 UTC
Primary IDFDB020919
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMarshmine
DescriptionMarshmine belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Marshmine has been detected, but not quantified in, citrus. This could make marshmine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marshmine.
CAS Number160927-88-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.23ALOGPS
logP3.56ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.14ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.07 m³·mol⁻¹ChemAxon
Polarizability37.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H21NO5
IUPAC name1,5-dihydroxy-4-(2-hydroxy-3-methylbut-3-en-1-yl)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one
InChI IdentifierInChI=1S/C20H21NO5/c1-10(2)14(23)8-12-16(26-4)9-15(24)17-19(12)21(3)18-11(20(17)25)6-5-7-13(18)22/h5-7,9,14,22-24H,1,8H2,2-4H3
InChI KeyDBEWENVYSYATOB-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(CC(O)C(C)=C)C2=C(C(O)=C1)C(=O)C1=C(N2C)C(O)=CC=C1
Average Molecular Weight355.3844
Monoisotopic Molecular Weight355.141972787
Classification
Description Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridones
Alternative Parents
Substituents
  • Acridone
  • Dihydroquinolone
  • 8-hydroxyquinoline
  • Dihydroquinoline
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Vinylogous amide
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Azacycle
  • Alcohol
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen 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-MSMarshmine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-8059000000-18a0754ebecaeadf64faSpectrum
Predicted GC-MSMarshmine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5100490000-de729b363ac4bcda960dSpectrum
Predicted GC-MSMarshmine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0009000000-31504abbb7fd5d496a6a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ei-9054000000-0889bdc2aefabd5a4b5c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r6-9071000000-95a5497060518fd2d0802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0019000000-d03578d930e2aa17ebc62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0095000000-b14826b164cffe4d75142017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-3293000000-4fc755af720060a584392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-67797024655abe3b88c52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0029000000-05fcf8e69f5e9a1501882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-3198000000-614e1e102b03c45718ae2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-164e883e936c276bc0fc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5i-0059000000-03a696664ede12559bdb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0192000000-aa5611e2e36703b35d3b2021-09-22View 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 IDHMDB41046
CRC / DFC (Dictionary of Food Compounds) IDBBT26-S:NGM73-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00024218
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
No data available in table
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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