ContaminantDB: Theasaponin A4

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:28:20 UTC

Update Date

2016-11-09 01:17:49 UTC

Accession Number

CHEM024059

Identification

Common Name

Theasaponin A4

Class

Small Molecule

Description

A leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(4R,5R,7E,9E,11Z,14Z)-4,5-Epoxy-7,9,11,14-eicosatetraenoic acid	ChEBI
(4R,5R,7E,9E,11Z,14Z)-4,5-Epoxyeicosa-7,9,11,14-tetraenoic acid	ChEBI
4,5-LTA4	ChEBI
4R,5R-Ep 7t9t11c14c-20:4	ChEBI
4R,5R-Ep 7t9t11c14c-C20:4	ChEBI
4R,5R-Epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid	ChEBI
(4R,5R,7E,9E,11Z,14Z)-4,5-Epoxy-7,9,11,14-eicosatetraenoate	Generator
(4R,5R,7E,9E,11Z,14Z)-4,5-Epoxyeicosa-7,9,11,14-tetraenoate	Generator
4R,5R-Epoxy-7E,9E,11Z,14Z-eicosatetraenoate	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Mass

318.450 g/mol

Monoisotopic Mass

318.219 g/mol

CAS Registry Number

929877-77-0

IUPAC Name

3-[(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl]propanoic acid

Traditional Name

4,5-leukotriene A4

SMILES

CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1

InChI Key

ANXVUHHMAOYZPG-BOCYDZBOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Epoxy fatty acids

Alternative Parents

Substituents

Epoxy fatty acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

leukotriene (CHEBI:28367 )
polyunsaturated fatty acid (CHEBI:28367 )
epoxy fatty acid (CHEBI:28367 )
Leukotrienes (LMFA03020034 )

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	0.00044 g/L	ALOGPS
logP	5.99	ALOGPS
logP	5.29	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	99.47 m³·mol⁻¹	ChemAxon
Polarizability	38.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-0gb9-1139000000-f1519b13a1a63fd02808	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ldi-4191000000-cdd59fb77671233af2dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9670000000-4cb006f64087007c7301	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1049000000-8f4f4ec4168a1a1e8363	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4195000000-118c2d9237b5cb01d540	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9020000000-6531c4d9478be2331252	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-2229000000-94d0fe9687078de01cce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i0r-9386000000-7774a522a0cc3e61fdb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-d78ea711b1db61590639	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-047bab93fd06fcb81f0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0avi-9044000000-d07985f47c6d8ab91ad4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9130000000-d1392705f3f813b074fe	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

HMDB0302077

FooDB ID

FDB001830

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Theasaponin A4 (CHEM024059)

Structure for CHEM024059: Theasaponin A4