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Showing Compound Chloromarmin (FDB021359)

Record Information
Version1.0
Creation date2010-04-08 22:15:38 UTC
Update date2019-11-26 03:20:16 UTC
Primary IDFDB021359
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChloromarmin
DescriptionChloromarmin 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). Chloromarmin has been detected, but not quantified in, fruits. This could make chloromarmin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chloromarmin.
CAS Number169869-82-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Chloromarmindb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP4.45ALOGPS
logP3.86ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)13.94ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.33 m³·mol⁻¹ChemAxon
Polarizability37.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H23ClO4
IUPAC name7-{[(2E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one
InChI IdentifierInChI=1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+
InChI KeyLJKOFXGMGDOURN-JLHYYAGUSA-N
Isomeric SMILESC\C(CCC(O)C(C)(C)Cl)=C/COC1=CC=C2C=CC(=O)OC2=C1
Average Molecular Weight350.837
Monoisotopic Molecular Weight350.128486931
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
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Chlorohydrin
  • Halohydrin
  • Lactone
  • Secondary alcohol
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organochloride
  • Organohalogen compound
  • Alkyl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Alkyl halide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.05%; H 6.61%; Cl 10.11%; O 18.24%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]24D +27.3 (c, 0.8 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSChloromarmin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vo-5593000000-bd49e401c1e78bc89814Spectrum
Predicted GC-MSChloromarmin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059l-9346100000-970c7aad84aac4ffe886Spectrum
Predicted GC-MSChloromarmin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0319000000-fe72028588fb887d06ae2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2i-1923000000-0ddac1db96b65e85581a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9500000000-32e7f2416e02dfd481f72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0309000000-d4937553c1c061cfd0bf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0913000000-ad8fbdc5a0021cb84b9d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-1900000000-2bf0f95d3ed43124c3f02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0209000000-db06c85eaeb4d69ba7982021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ea-5914000000-52a954aba0c5777cb82c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-0900000000-514c59fa8378898e202a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0109000000-7b2a2603b25ad9fcd2ce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gj-1695000000-8cf17861b7af54eed6052021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xr-7930000000-d9cbfcdd2aa22e22c6782021-09-24View 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 IDHMDB41414
CRC / DFC (Dictionary of Food Compounds) IDHGJ58-C:NRN73-K
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
FoodReference
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