ContaminantDB: (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:15:11 UTC

Update Date

2016-11-09 01:19:26 UTC

Accession Number

CHEM032251

Identification

Common Name

(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol

Class

Small Molecule

Description

(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol is found in mushrooms. (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol is isolated from Fistulina hepatica (beefsteak fungus).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₄

Average Molecular Mass

232.232 g/mol

Monoisotopic Mass

232.074 g/mol

CAS Registry Number

Not Available

IUPAC Name

trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol

Traditional Name

trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol

SMILES

CC#CC#CC#CC#CC(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C13H12O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h11-17H,10H2,1H3

InChI Key

CBKQFMQQQCEGGI-UHFFFAOYSA-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
Polyol
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

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	0.062 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.076	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.92 m³·mol⁻¹	ChemAxon
Polarizability	25.55 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9410000000-2ba2283ac3750271c2cd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-9154750000-4be8c9a9d27f7046debe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-2290000000-4b7ebef0b4b83c615450	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9610000000-7255831ff9e9ce6f9bc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-9100000000-f9ff29215cd0a004c321	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-030r-4940000000-b7d18f37348e87f52d78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08g0-7910000000-e230cb6c19efbfff6f30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-44cbf256d7b5a8366af2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-1930000000-232650d25d94591989c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-91ef578ddd91bf30b43b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0229-9400000000-834fcd235e6311b558c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0h3r-1950000000-597b4d3c9fc409c46548	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c00-9600000000-7edb0d1d4152d2e0d487	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08g0-9400000000-7238878a6fe05e498307	Spectrum