ContaminantDB: beta-Sesquiphellandrol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:59:45 UTC

Update Date

2016-11-09 01:18:16 UTC

Accession Number

CHEM026452

Identification

Common Name

beta-Sesquiphellandrol

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-b-Sesquiphellandrol	Generator
trans-Β-sesquiphellandrol	Generator
trans-b-Sesquiphellandrol	Generator
trans-Β-sesquiphellandrol	Generator

Chemical Formula

C₁₅H₂₄O

Average Molecular Mass

220.351 g/mol

Monoisotopic Mass

220.183 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol

Traditional Name

5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol

SMILES

CC(CCC=C(C)C)C1CC(O)C(=C)C=C1

InChI Identifier

InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3

InChI Key

UNSGLJWOHGSVLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.031 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.69	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.01	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.06 m³·mol⁻¹	ChemAxon
Polarizability	27.47 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	splash10-0uk9-0390000000-e518c9dbc2134de08acc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g5a-3930000000-ecdb8c6f5a21e1251f1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9500000000-dac0680a73272d91efac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-d1311caf9d3e4e5b282a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-f2e042c12bfb8d36947c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-3930000000-28053c4d452bc2867e0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00l6-9300000000-2a862050cf2317dd2ae4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9300000000-2161f55290fcaf531e57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-e75b6e14d4967716a30d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0290000000-acb4e25a37c9c47b0e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-1920000000-f8e99cdb94d2c0f35a46	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

HMDB0303116

FooDB ID

FDB007790

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057440

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

57512578

ChEBI ID

Not Available

PubChem Compound ID

71444825

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

beta-Sesquiphellandrol (CHEM026452)

Structure for CHEM026452: beta-Sesquiphellandrol