Citreoviridinol A1 (CHEM029278)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:03:39 UTC
Update Date2016-11-09 01:18:51 UTC
Accession NumberCHEM029278
Identification
Common NameCitreoviridinol A1
ClassSmall Molecule
DescriptionCitreoviridinol A2 is a mycotoxin of Penicillium pedemontanu
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H28O8
Average Molecular Mass420.453 g/mol
Monoisotopic Mass420.178 g/mol
CAS Registry Number94161-12-3
IUPAC Name4-methoxy-5-methyl-6-[(1Z,3E,5Z)-6-{4,7,8-trihydroxy-1,3,5-trimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl}hexa-1,3,5-trien-1-yl]-2H-pyran-2-one
Traditional Name4-methoxy-5-methyl-6-[(1Z,3E,5Z)-6-{4,7,8-trihydroxy-1,3,5-trimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl}hexa-1,3,5-trien-1-yl]pyran-2-one
SMILESCOC1=CC(=O)OC(\C=C/C=C/C=C\C2(C)OC3(C)C(O)OC(C)(C3O)C2O)=C1C
InChI IdentifierInChI=1S/C22H28O8/c1-13-14(28-16(23)12-15(13)27-5)10-8-6-7-9-11-20(2)17(24)21(3)18(25)22(4,30-20)19(26)29-21/h6-12,17-19,24-26H,1-5H3/b7-6+,10-8-,11-9-
InChI KeyIQOXOOYMXWDCEG-LXKJUNEMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxepanes
Sub Class1,4-dioxepanes
Direct Parent1,4-dioxepanes
Alternative Parents
Substituents
  • 1,4-dioxepane
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Monosaccharide
  • Oxane
  • Heteroaromatic compound
  • Vinylogous ester
  • Tetrahydrofuran
  • Hemiacetal
  • Lactone
  • Secondary alcohol
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Polyol
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.12 g/LALOGPS
logP2.61ALOGPS
logP1.09ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.14ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity113.08 m³·mol⁻¹ChemAxon
Polarizability43.8 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0a4l-6495300000-075771e17f8e465adb61Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-5076079000-ded1b84996c0aa25209dSpectrum
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, Positivesplash10-00di-0041900000-82d124d113d264b9088dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-1193200000-18571e29d5416b1b8110Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9660100000-40a66e8f051a2a1ef202Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0225900000-f126dae00c0cad4cbea1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fvl-7735900000-b37f64bcbc49dbebd311Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9633000000-dce4aa4329f0eac5fb6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0011900000-2157b244796f4a7f867dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0175900000-143fb7393af5257f3d63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9561000000-e5a0ec7312708d6d811aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0005900000-e7d620470f6e52763225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-0019200000-d8e0dab13a0c0b4dd7a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ka9-6159000000-38b284ea64d58871e7abSpectrum
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 IDHMDB0035369
FooDB IDFDB014042
Phenol Explorer IDNot Available
KNApSAcK IDC00055156
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013913
ChEBI ID175361
PubChem Compound ID131751727
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.