ContaminantDB: (3S)-3-hydroxycyclocitral

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:40:48 UTC

Update Date

2016-11-09 01:22:32 UTC

Accession Number

CHEM041739

Identification

Common Name

(3S)-3-hydroxycyclocitral

Class

Small Molecule

Description

A monoterpenoid formally derived from beta-cyclocitral by hydroxylation.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3beta-Hydroxy-beta-cyclocitral	ChEBI
(4R)-4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-carboxaldehyde	Kegg
3b-Hydroxy-b-cyclocitral	Generator
3Β-hydroxy-β-cyclocitral	Generator
Hydroxy-b-cyclocitral	Generator
Hydroxy-β-cyclocitral	Generator
(3S)-3-Hydroxycyclocitral	ChEBI

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Mass

168.236 g/mol

Monoisotopic Mass

168.115 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

Traditional Name

hydroxy-β-cyclocitral

SMILES

[H][C@@]1(O)CC(C)=C(C=O)C(C)(C)C1

InChI Identifier

InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1

InChI Key

SWPMTVXRLXPNDP-MRVPVSSYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

monoterpenoid (CHEBI:53167 )

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	5.95 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.03	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.77 m³·mol⁻¹	ChemAxon
Polarizability	18.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-0900000000-61dbef9a2da0d121d890	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyi-6900000000-1ef1f9cdfe16df52644d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-9400000000-037b0d5effa1d57a16f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-63b640246e49262c6160	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ri-0900000000-6a7ba12d1359b7760b4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-1900000000-7ba19a5bb546ca96088f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-df621b961727a464d47b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1900000000-f06fcc5fd17948f8088b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-4900000000-f5818162983e6604aad5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-cb7592114e600c180aec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0900000000-d394dd4c8970a1c88c39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r2-1900000000-b026318f740c17bcf86b	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

HMDB0303972

FooDB ID

FDB030119

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

23107136

ChEBI ID

53167

PubChem Compound ID

Not Available

Kegg Compound ID

C19731

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12509521

(3S)-3-hydroxycyclocitral (CHEM041739)

Structure for CHEM041739: (3S)-3-hydroxycyclocitral