Showing Compound Poppy acid (FDB011804)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:50 UTC

Update date

2018-05-28 23:31:46 UTC

Primary ID

FDB011804

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Poppy acid

Description

Poppy acid belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on Poppy acid.

CAS Number

497-59-6

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Poppy acid	KEGG
3-Hydroxy-4-oxopyran-2,6-dicarboxylate	Generator, HMDB
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid	HMDB
3-Hydroxy-4-pyrone-2,6-dicarboxylic acid	HMDB
Meconic acid	HMDB
Opium acid	HMDB
Meconate	Generator
3-Hydroxy-4-oxopyran-2,6-dicarboxylic acid	biospider
4H-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4.07 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.51 m³·mol⁻¹	ChemAxon
Polarizability	15.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H4O7

IUPAC name

3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid

InChI Identifier

InChI=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 Key

ZEGRKMXCOCRTCS-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O

Average Molecular Weight

200.1025

Monoisotopic Molecular Weight

199.995702482

Classification

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Cyclic ketone
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 42.02%; H 2.01%; O 55.97%	DFC
Melting Point	Mp 270° dec.	DFC
Boiling Point	Subl. 210-215°	DFC
Experimental Water Solubility	8.4 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Poppy acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0561-4900000000-f5e8bbaabc7cec73820a	Spectrum
Predicted GC-MS	Poppy acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dm-9347200000-fe35c5a7d7c550a845a6	Spectrum
Predicted GC-MS	Poppy acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0890000000-725ed2fb6cffdc5b8c9a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0940000000-30e0d5ee24bef5e44a6c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9500000000-8ff6afe220048a689475	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-602800576ee9d4604928	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-d07716f0fb1c802add0f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03yi-9600000000-63616e78fb350b3583de	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-0900000000-85a39ff4758407ec8832	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-668a8ae5670aa7a819ad	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w29-9500000000-08d5dbf8c2b0ca7ba0af	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-0900000000-cf81589bfc69f01262cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0910000000-43c11e3a5468446b10f8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-9000000000-747a064f4e27732823d8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33695

CRC / DFC (Dictionary of Food Compounds) ID

GZJ05-C:GZJ05-C

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Poppy acid (FDB011804)

Structure for FDB011804 (Poppy acid)