Record Information
Version1.0
Creation date2010-04-08 22:09:28 UTC
Update date2019-11-26 03:04:33 UTC
Primary IDFDB011095
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAtroviridin
DescriptionAtroviridin belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Atroviridin has been detected, but not quantified in, fruits. This could make atroviridin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Atroviridin.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.089 g/LALOGPS
logP3.5ALOGPS
logP3.6ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.7ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity87.15 m³·mol⁻¹ChemAxon
Polarizability33.03 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H14O6
IUPAC name5,8,12-trihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
InChI IdentifierInChI=1S/C18H14O6/c1-18(2)6-5-9-13(20)12-14(21)10-7-8(19)3-4-11(10)23-17(12)15(22)16(9)24-18/h3-7,19-20,22H,1-2H3
InChI KeyLPOCFPIHJNBUIN-UHFFFAOYSA-N
Isomeric SMILESCC1(C)OC2=C(O)C3=C(C(O)=C2C=C1)C(=O)C1=C(O3)C=CC(O)=C1
Average Molecular Weight326.3002
Monoisotopic Molecular Weight326.07903818
Classification
Description Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranoxanthones
Alternative Parents
Substituents
  • Pyranoxanthone
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Ether
  • Polyol
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAtroviridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ot-0695000000-bd5d3c138563d42b7cf2Spectrum
Predicted GC-MSAtroviridin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-6325970000-c6ac71b954b7a34fd0cfSpectrum
Predicted GC-MSAtroviridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAtroviridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1019000000-8c3f9028171a56704e522016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2098000000-fa752c0d3299a64c6cf22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5390000000-255f63eab7b83305132b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-0b2f33546d7dd1010aa42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0049000000-57e180ba6cf5f833a0b02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-3790000000-e42e5fbd3ab84122eead2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-eb8469b649b7c5d992422021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-edc8ab5624e030d049372021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0290000000-4e654ed435b60dd5c4f12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-fdece4c688aa8992d2ae2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-1933d6b27f39dad20a5d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-2491000000-e874d1bf2423e09a50052021-09-24View Spectrum
NMRNot Available
ChemSpider ID9442359
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11267348
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33100
CRC / DFC (Dictionary of Food Compounds) IDCMF74-X:FYQ76-P
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
Processing...
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