Human Metabolome Database Version 3.5

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Showing metabocard for 15-KETE (HMDB10210)

Blood
Urine

Record Information

Version

3.5

Creation Date

2008-09-15 03:55:06 -0600

Update Date

2013-02-08 17:24:15 -0700

HMDB ID

HMDB10210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

15-KETE

Description

15-OxoETE or 15-KETE is a keto-containing leukotriene derivative produced by oxidation of the 15-hydroxyl of 15-HETE.

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoate
(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid
15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate
15-Oxo-5,8,11-cis-13-trans-eicosatetraenoic acid
15-Oxo-5,8,11-cis-13-trans-icosatetraenoate
15-Oxo-5,8,11-cis-13-trans-icosatetraenoic acid
15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoate
15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid
15-Oxo-ETE
15-OxoETE

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid

Traditional IUPAC Name

15-oxo-ete

CAS Registry Number

81416-72-0

SMILES

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

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+

InChI Key

YGJTUEISKATQSM-USWFWKISSA-N

Chemical Taxonomy

Kingdom

Organic Compounds

Super Class

Lipids

Class

Fatty Acids and Conjugates

Sub Class

Keto Fatty Acids

Other Descriptors

Aliphatic Acyclic Compounds
Organic Compounds
Unsaturated Fatty Acids

Substituents

Acryloyl Group
Acyclic Alkene
Carboxylic Acid
Enone
Ketone

Direct Parent

Keto Fatty Acids

Ontology

Status

Detected and Quantified

Origin

Endogenous

Biofunction

Signaling

Application

Not Available

Cellular locations

Not Available

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
Water Solubility	8.910E-04 g/L	ALOGPS
LogP	5.72	ALOGPS
LogP	5.77	ChemAxon
LogS	-5.55	ALOGPS
pKa (strongest acidic)	4.82	ChemAxon
pKa (strongest basic)	-4.6	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 A²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	100.57	ChemAxon
Polarizability	37.58	ChemAxon
Formal Charge	0	ChemAxon
Physiological Charge	-1	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biofluid Locations

Blood
Cerebrospinal Fluid (CSF)

Tissue Location

Not Available

Pathways

Not Available

Normal Concentrations

Biofluid	Status	Value	Age	Sex	Condition	Comments
Blood	Detected and Quantified	6.9E-5 +/- 3.3E-5 uM	Adult (>18 years old)	Both	Normal	Not Available
Blood	Detected and Quantified	0.749 +/- 0.08 uM	Adult (>18 years old)	Not Specified	Normal	HM Replicate Plasma (n=3)
Blood	Detected and Quantified	0.682 +/- 0.76 uM	Adult (>18 years old)	Not Specified	Normal	Pennington Plasma (n=70)
Blood	Detected and Quantified	0.000749 +/- 0.000080 uM	Adult (>18 years old)	Not Specified	Normal	Not Available
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00002 +/- 0.00004 uM	Adult (>18 years old)	Both	Normal	Measured via MS/MS techniques from 4 pooled CSF...