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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:01 UTC
Update Date2019-07-23 06:07:17 UTC
HMDB IDHMDB0030787
Secondary Accession Numbers
  • HMDB30787
Metabolite Identification
Common Name(R)-Marmin
Description(R)-Marmin is found in citrus. (R)-Marmin is a constituent of grapefruit peel and bael fruit (Aegle marmelos)
Structure
Data?1563862037
Synonyms
ValueSource
7-(6',7'-Dihydroxygeranyloxy)coumarinHMDB
MarminHMDB
Chemical FormulaC19H24O5
Average Molecular Weight332.3909
Monoisotopic Molecular Weight332.162373878
IUPAC Name7-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one
Traditional Name7-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one
CAS Registry Number14957-38-1
SMILES
C\C(CCC(O)C(C)(C)O)=C/COC1=CC2=C(C=CC(=O)O2)C=C1
InChI Identifier
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+
InChI KeyQYYKWTUUCOTGNS-JLHYYAGUSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Fatty alcohol
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Fatty acyl
  • Benzenoid
  • Tertiary alcohol
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-diol
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point123 - 124 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP3.1ALOGPS
logP2.51ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity93.28 m³·mol⁻¹ChemAxon
Polarizability36.59 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9143000000-b5ff0db4041e7dc062ebJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01q9-7945800000-8c9e650383310252c022JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0449000000-8f29fd82e4fbc34a65b0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ho4-4953000000-cbdfa7bea484157cac74JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-9510000000-10ae74648a914da7ce39JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-0339000000-749a91054b580eab2a7fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0922000000-2f3a91d3a9f1feaafea2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-f84d9eca03ab7d47cc7bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002724
KNApSAcK IDC00037483
Chemspider ID4764935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5964600
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .