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Showing Compound Bisnorbadioquinone A (FDB011290)

Record Information
Version1.0
Creation date2010-04-08 22:09:34 UTC
Update date2019-11-26 03:04:46 UTC
Primary IDFDB011290
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBisnorbadioquinone A
DescriptionBisnorbadioquinone A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Bisnorbadioquinone A.
CAS Number90295-70-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-[(2Z)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-5,6-dioxo-5,6-dihydronaphthalen-2-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP2.56ALOGPS
logP3ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.23ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area242.26 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity165.5 m³·mol⁻¹ChemAxon
Polarizability61.72 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC34H18O14
IUPAC name2-[(2E)-4-{7-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-3,4-dioxo-3,4-dihydronaphthalen-1-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
InChI IdentifierInChI=1S/C34H18O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-36,39-40H,(H,41,42)(H,43,44)/b29-23-,30-24+
InChI KeyDPDCZWLANAIGKX-UEUMJKGWSA-N
Isomeric SMILESOC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1
Average Molecular Weight650.4983
Monoisotopic Molecular Weight650.069655284
Classification
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Tetracarboxylic acid or derivatives
  • Naphthoquinone
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • Naphthalene
  • Aryl ketone
  • Quinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • 2-furanone
  • Benzenoid
  • Enol ester
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Dihydrofuran
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Ketone
  • Cyclic ketone
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Enol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.78%; H 2.79%; O 34.43%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBisnorbadioquinone A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bc-0020905000-ef3327564f215b3e4123Spectrum
Predicted GC-MSBisnorbadioquinone A, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBisnorbadioquinone A, TMS_3_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0100019000-4cf3f9ac34a8bc81635e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0001059000-15469fa05ec795319ec52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0920151000-691a09202ddf754893bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-0000019000-de03bc5d503f25cfa5f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0110198000-f7bfd4b23b23838331122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bw9-0902271000-ba62879bd41cd6affe632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-800a9586241adc1c0a802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0400090000-6b2507a88b3581431c062021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0600-0905563000-3d15c7fec7e865ff9a892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0000079000-4180c94e9eb5a3d47b642021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0000049000-977308f8cab4ce409f842021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06wa-0200290000-efda7fffa49830e707f22021-09-23View Spectrum
NMRNot Available
ChemSpider ID30776990
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 IDHMDB33267
CRC / DFC (Dictionary of Food Compounds) IDGMR00-Y:GMR00-Y
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
FoodReference
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