Bovine Metabolome Database: Showing metabocard for 11,14,15-THETA (BMDB0004694)

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Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:10:21 UTC

Update Date

2020-04-22 15:14:04 UTC

BMDB ID

BMDB0004694

Secondary Accession Numbers

BMDB04694

Metabolite Identification

Common Name

11,14,15-THETA

Description

11,14,15-THETA, also known as 11,14,15-thet, belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. Thus, 11,14,15-theta is considered to be an eicosanoid lipid molecule. 11,14,15-THETA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoic acid	ChEBI
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosatrienoic acid	ChEBI
(5Z,8Z,12E)-11,14,15-Trihydroxyicosatrienoic acid	ChEBI
11,14,15-Trihydroxy-(5Z,8Z,12E)-eicosatrienoic acid	ChEBI
11,14,15-Trihydroxy-5Z,8Z,12E-eicosatrienoic acid	ChEBI
11,14,15-Trihydroxyicosatrienoic acid	ChEBI
(5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoic acid	Kegg
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoate	Generator
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosatrienoate	Generator
(5Z,8Z,12E)-11,14,15-Trihydroxyicosatrienoate	Generator
11,14,15-Trihydroxy-(5Z,8Z,12E)-eicosatrienoate	Generator
11,14,15-Trihydroxy-5Z,8Z,12E-eicosatrienoate	Generator
11,14,15-Trihydroxyicosatrienoate	Generator
(5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoate	Generator
11,14,15-THET	HMDB
11,14,15-Trihydroxyeicosa-5,8,12-trienoic acid	HMDB
11,14,15-Trihydroxyeicosatetraenoic acid	HMDB

Chemical Formula

C₂₀H₃₄O₅

Average Molecular Weight

354.481

Monoisotopic Molecular Weight

354.240624198

IUPAC Name

(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid

Traditional Name

(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+

InChI Key

YCFPVUKKIWMCJK-LTCHCNGXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroxyeicosatrienoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

leukotriene (CHEBI:34131 )
Hydroxy/hydroperoxyeicosatrienoic acids (C14814 )
Hydroxy/hydroperoxyeicosatrienoic acids (LMFA03050018 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.47	ALOGPS
logP	3.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	103.23 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-5593000000-b44c164b1afc4290e62a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-00b9-8310987000-e42844df87dbeaaac7b7	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0019000000-5d98b30fc798f154e3cd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0600-8697000000-f2898f6e9aa37eb19701	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05tf-9420000000-4b2f1a462946904efa65	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-81208c2a7c484c87062f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-4389000000-3a054cf28c217520eeed	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9340000000-315051dfef85d54b3de6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0119000000-54253aeda6e4903c01bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-4339000000-fe248a9e503f326b0181	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9400000000-b63770838f1639e0172e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0019000000-26292874068f05134a76	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kbs-3967000000-5212de307caf1623f831	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9530000000-88a46328b37a9b5888f5	View in MoNA