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Showing Compound Citreoviridinol A1 (FDB014042)

Record Information
Version1.0
Creation date2010-04-08 22:11:03 UTC
Update date2018-05-29 01:09:21 UTC
Primary IDFDB014042
Secondary Accession Numbers
  • FDB014043
Chemical Information
FooDB NameCitreoviridinol A1
DescriptionCitreoviridinol A1 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. Based on a literature review a significant number of articles have been published on Citreoviridinol A1.
CAS Number94161-12-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H28O8
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
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
Isomeric SMILESCOC1=CC(=O)OC(\C=C/C=C/C=C\C2(C)OC3(C)C(O)OC(C)(C3O)C2O)=C1C
Average Molecular Weight420.4529
Monoisotopic Molecular Weight420.178417872
Classification
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
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCitreoviridinol A1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-6495300000-075771e17f8e465adb61Spectrum
Predicted GC-MSCitreoviridinol A1, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5076079000-ded1b84996c0aa25209dSpectrum
Predicted GC-MSCitreoviridinol A1, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCitreoviridinol A1, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0041900000-82d124d113d264b9088d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-1193200000-18571e29d5416b1b81102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9660100000-40a66e8f051a2a1ef2022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0225900000-f126dae00c0cad4cbea12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fvl-7735900000-b37f64bcbc49dbebd3112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9633000000-dce4aa4329f0eac5fb6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0011900000-2157b244796f4a7f867d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0175900000-143fb7393af5257f3d632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9561000000-e5a0ec7312708d6d811a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0005900000-e7d620470f6e527632252021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-0019200000-d8e0dab13a0c0b4dd7a22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ka9-6159000000-38b284ea64d58871e7ab2021-09-23View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJMX78-M:JMX78-M
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