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Showing Compound Mollicellin F (FDB011366)

Record Information
Version1.0
Creation date2010-04-08 22:09:36 UTC
Update date2015-07-20 22:39:51 UTC
Primary IDFDB011366
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMollicellin F
DescriptionMollicellin F belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review a significant number of articles have been published on Mollicellin F.
CAS Number68455-12-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.84ALOGPS
logP5.03ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)5.82ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity107.54 m³·mol⁻¹ChemAxon
Polarizability42.24 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H17ClO8
IUPAC name6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde
InChI IdentifierInChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3
InChI KeyBUWVABSQGVRXOI-UHFFFAOYSA-N
Isomeric SMILESCC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl
Average Molecular Weight432.808
Monoisotopic Molecular Weight432.061195227
Classification
Description Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Diaryl ether
  • Aryl alkyl ketone
  • Aryl ketone
  • 1,4-dioxepine
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Dioxepine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aldehyde
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMollicellin F, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udr-0272900000-8bde5400d8f7549baeb8Spectrum
Predicted GC-MSMollicellin F, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08fu-2263290000-da85a5501747eca4b50aSpectrum
Predicted GC-MSMollicellin F, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0002900000-d8fdc822d6ed5d0fac542016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-2248900000-71d5562321f833d7d1df2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07bb-9821000000-867dd505d919f3081b7e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0100900000-cb87b0d8639d51fcb9f72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-0333900000-641eb82106b134f0fa532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9710000000-091507a23cbb8805f9332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-6c62e6c46797ddea0db62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0002900000-48bd83fe01fb96b4af572021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0iki-2297100000-7d230b69012f483271c72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-79c2d1b5dd64b5becf892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-0009800000-3a57a0edc51c3db98b642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-2019100000-bc6ad363f4c7f9c1fd232021-09-22View Spectrum
NMRNot Available
ChemSpider ID134713
ChEMBL IDCHEMBL1080083
KEGG Compound IDNot Available
Pubchem Compound ID152841
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33338
CRC / DFC (Dictionary of Food Compounds) IDGNJ70-M:GNJ69-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
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