ContaminantDB: (+)-Zeylenol

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

Record Information

Version

1.0

Creation Date

2016-05-25 20:56:23 UTC

Update Date

2016-11-09 01:17:40 UTC

Accession Number

CHEM023270

Identification

Common Name

(+)-Zeylenol

Class

Small Molecule

Description

(+)-Zeylenol is found in herbs and spices. (+)-Zeylenol is a constituent of Piper cubeba (cubeb pepper)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimoxaprost	HMDB
Uvaribonol b	HMDB
5-[(Benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoic acid	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Mass

384.379 g/mol

Monoisotopic Mass

384.121 g/mol

CAS Registry Number

113532-12-0

IUPAC Name

5-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate

Traditional Name

5-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate

SMILES

OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2

InChI Key

AWCUZBLYCWUTRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.32 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.23	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.99 m³·mol⁻¹	ChemAxon
Polarizability	39.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5921000000-dd094d58942c88dbf012	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-0910220000-e7f11532eee96b5026f1	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-1900000000-3e20f138dbf44425a43a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-1920000000-2457032f604d16f8913f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-1900000000-8e71c48bcfeaa63c5001	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-1900000000-f38b641ed27f8a716a38	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-1920000000-66df11ffee043ab7a9cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-1900000000-d54e0baae1f1496ec918	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06ri-0689000000-e5fda4298b610bef73d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-0973000000-b07d502f0bc26e640446	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-6776bd837bf2f8ffe189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1629000000-8d5a33cabe294fbefe79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-3933000000-ace70ad5736bfba9ec17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-4900000000-2aac2847aed92583126b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-071u-2933000000-c89414f68b7f7c8b46db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-5911000000-e452e3a6978edd5cb2d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3910000000-3d35c7ea277ebc335b17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-029i-0359000000-7c7548463ed76566479f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1932000000-b243eba3887fefffa4d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a70-3910000000-ad795972dc5d9f2c6906	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

HMDB0029541

FooDB ID

FDB000684

Phenol Explorer ID

Not Available

KNApSAcK ID

C00036322

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

22370168

ChEBI ID

172914

PubChem Compound ID

14283260

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.

(+)-Zeylenol (CHEM023270)

Structure for CHEM023270: (+)-Zeylenol