Record Information
Version1.0
Creation date2010-04-08 22:09:50 UTC
Update date2018-05-28 23:31:46 UTC
Primary IDFDB011804
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePoppy acid
DescriptionOccurs in opium (Papaver somniferum) and other Papaver subspecies.
CAS Number497-59-6
Structure
Thumb
Synonyms
SynonymSource
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acidHMDB
3-Hydroxy-4-oxopyran-2,6-dicarboxylic acidbiospider
3-Hydroxy-4-pyrone-2,6-dicarboxylic aciddb_source
4H-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-biospider
Meconic aciddb_source
Opium aciddb_source
Poppy aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility4.07 g/LALOGPS
logP-0.2ALOGPS
logP-0.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.69ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.51 m³·mol⁻¹ChemAxon
Polarizability15.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H4O7
IUPAC name3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid
InChI IdentifierInChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)
InChI KeyZEGRKMXCOCRTCS-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O
Average Molecular Weight200.1025
Monoisotopic Molecular Weight199.995702482
Classification
ClassificationNot classified
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 42.02%; H 2.01%; O 55.97%DFC
Melting PointMp 270° dec.DFC
Boiling PointSubl. 210-215°DFC
Experimental Water Solubility8.4 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
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-MSPoppy acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0561-4900000000-f5e8bbaabc7cec73820aSpectrum
Predicted GC-MSPoppy acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dm-9347200000-fe35c5a7d7c550a845a6Spectrum
Predicted GC-MSPoppy acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0890000000-725ed2fb6cffdc5b8c9a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0940000000-30e0d5ee24bef5e44a6c2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9500000000-8ff6afe220048a6894752015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-602800576ee9d46049282015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-d07716f0fb1c802add0f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03yi-9600000000-63616e78fb350b3583de2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-0900000000-85a39ff4758407ec88322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-668a8ae5670aa7a819ad2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w29-9500000000-08d5dbf8c2b0ca7ba0af2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900000000-cf81589bfc69f01262cd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-0910000000-43c11e3a5468446b10f82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-9000000000-747a064f4e27732823d82021-09-24View Spectrum
NMRNot Available
ChemSpider ID10465112
ChEMBL IDCHEMBL109516
KEGG Compound IDC20209
Pubchem Compound ID10347
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33695
CRC / DFC (Dictionary of Food Compounds) IDGZJ05-C:GZJ05-C
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