ContaminantDB: Helipyrone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:54:21 UTC

Update Date

2016-11-09 01:17:57 UTC

Accession Number

CHEM024755

Identification

Common Name

Helipyrone

Class

Small Molecule

Description

Helipyrone is found in herbs and spices. Helipyrone is a constituent of Helichrysum italicum (curry plant)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2,2-Dimethoxyethoxy)-4-methyl-benzene	HMDB
3,3'-Methylenebis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one], 9ci	HMDB
4-(2,2-Dimethoxyethoxy)toluene	HMDB
Acetaldehyde, p-tolyloxy-, dimethylacetal	HMDB
Helipyrone a	HMDB
p-(2,2-Dimethoxyethoxy)toluene	HMDB
p-Methylphenoxyacetaldehyde dimethyl acetal	HMDB

Chemical Formula

C₁₇H₂₀O₆

Average Molecular Mass

320.337 g/mol

Monoisotopic Mass

320.126 g/mol

CAS Registry Number

29902-01-0

IUPAC Name

6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-4-hydroxy-5-methyl-2H-pyran-2-one

Traditional Name

6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one

SMILES

CCC1=C(C)C(O)=C(CC2=C(O)C(C)=C(CC)OC2=O)C(=O)O1

InChI Identifier

InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3

InChI Key

BYRZLWJKTOLLBX-UHFFFAOYSA-N

Chemical Taxonomy

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
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	1.97	ALOGPS
logP	-1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.54 m³·mol⁻¹	ChemAxon
Polarizability	32.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avl-2559000000-597dc753152f954262b6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0002-4012900000-5567dbe47c21b7bc1160	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0900000000-4f134174b8228e2f3d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0209000000-fbc61b0b321b64cdfe6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-4926000000-60d8a0bf3864e2606e97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-5900000000-cf0a97975cfbde68b15c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1149000000-8cbdd7e8c96153b2b3bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-1922000000-4fff93336dc7499a9b68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-6950000000-cb1d23fed6895e30b986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0209000000-50c2e324263c7f87c93c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avr-0902000000-85afd6569acdb85acc09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fw9-2940000000-7f8d038b5dddbe5b8888	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-5ef38c0e5d586c558f7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0690-0493000000-554b7c858a0fe2ff7a6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fa9-3910000000-8969a552b699aa77fd5e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0030742

FooDB ID

FDB002670

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

23281708

ChEBI ID

475114

PubChem Compound ID

54709865

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Helipyrone (CHEM024755)

Structure for CHEM024755: Helipyrone