ContaminantDB: Virol A

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

Record Information

Version

1.0

Creation Date

2014-08-29 05:30:32 UTC

Update Date

2026-05-21 01:31:39 UTC

Accession Number

CHEM003096

Identification

Common Name

Virol A

Class

Small Molecule

Description

Virol A is is a major toxic compound of C. virosa, a poisonous type of water hemlock. It induces tonic-clonic convulsion (1).

Contaminant Sources

T3DB toxins

Contaminant Type

Natural Compound
Organic Compound
PFAS
Phytotoxin
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol	Kegg

Chemical Formula

C₁₇H₂₄O₂

Average Molecular Mass

260.371 g/mol

Monoisotopic Mass

260.178 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol

SMILES

[H]\C(C#CC#CCCCO)=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(O)CCCCC

InChI Identifier

InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1

InChI Key

UYZBGAFJAALREV-WHLLTAFYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Actin Filament
Apical Membrane
Basolateral Membrane
Cell junction
Cell surface
Clathrin Coated Vesicle
Cytoplasmic vesicle
Cytoskeleton
Cytosol
Early endosome
Endocytic Vesicle
Endoplasmic reticulum
Endosome
Extracellular
Golgi apparatus
Intermediate Filament
Intracellular Vesicle
Late endosome
Lysosome
Membrane
Membrane Fraction
Microsome
Microtubule
Mitochondrial Membrane
Mitochondrion
Nerve Fiber
Nuclear Matrix
Nuclear Membrane
Nucleolus
Nucleoplasm
Perinuclear region
Plasma Membrane
Ribosome
Soluble Fraction

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Dna replication	Not Available	map03030
Apoptosis	Not Available	map04210
Rna polymerase	Not Available	map03020
Cell cycle	Not Available	map04110
Homologous recombination	Not Available	map03440
Endocytosis	Not Available	map04144
Proteasome	Not Available	Not Available
Rna transport	Not Available	map03013
Rna degradation	Not Available	map03018
Two Component System	Not Available	Not Available
Notch signaling pathway	Not Available	map04330
Insulin secretion	Not Available	map04911
Influenza a	Not Available	map05164
Basal transcription factors	Not Available	map03022
Antiviral Agents	Not Available	Not Available
Anti Hiv Agents	Not Available	Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.8	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	84.42 m³·mol⁻¹	ChemAxon
Polarizability	33.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0090000000-44a08b5ee3bf904515c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-7790000000-0300f77ef3c654330e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdl-9600000000-9a8e306cdd2b97e2b783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-46ad9be1c2150be40dc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-2190000000-7f80f7181b4d2b5d6b7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-9620000000-943bc9d24e0d90eadd85	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)

No indication of carcinogenicity to humans (not listed by IARC).

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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11108083

Kegg Compound ID

C19993

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Virol A (CHEM003096)

Structure for CHEM003096: Virol A