Mollicellin B (CHEM027576)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:49:41 UTC
Update Date2016-11-09 01:18:29 UTC
Accession NumberCHEM027576
Identification
Common NameMollicellin B
ClassSmall Molecule
DescriptionMollicellin B is produced by Chaetomium species and mutagenic mycotoxin.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H18O7
Average Molecular Mass382.363 g/mol
Monoisotopic Mass382.105 g/mol
CAS Registry Number68455-07-2
IUPAC Name5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde
Traditional Name5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde
SMILESCC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C
InChI IdentifierInChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3
InChI KeyOMOOHFQAZTVBPK-UHFFFAOYSA-N
Chemical Taxonomy
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 ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • 1,4-dioxepine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl-aldehyde
  • Dioxepine
  • Benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.21ALOGPS
logP4.08ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)6.86ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.75 m³·mol⁻¹ChemAxon
Polarizability38.62 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1449000000-6566066d6bf7ed107989Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-3184900000-990176e3e229b0200ac3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0019000000-25a486a0a7554a7b89bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-1229000000-debf93faa84d5ee23fc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvi-5911000000-ccdaecdcee7758c14289Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-1d7899033084ad7a21afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1009000000-887de0db075612d2a674Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9532000000-06b212c2915980bde9f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-0009000000-bc503cbcff3bfc0abf37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-0009000000-273b3dc2dcf5cf24d9c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1096000000-68f4a04c818ead45b8adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-f5b810b3d9f2d17cf019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lu-0019000000-29b9a9e9dfbc1caa366aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002e-2169000000-ccee1a59a212312d9d2aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033340
FooDB IDFDB011368
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID134711
ChEBI ID68801
PubChem Compound ID152839
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19663417