Bovine Metabolome Database: Showing metabocard for 10E-heptadecenoic acid (BMDB0062591)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-27 17:30:01 UTC

Update Date

2020-03-13 17:37:07 UTC

BMDB ID

BMDB0062591

Secondary Accession Numbers

BMDB62591

Metabolite Identification

Common Name

10E-heptadecenoic acid

Description

10E-heptadecenoic acid, also known as 17:1 N-7 trans or (10E)-10-heptadecenoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 10E-heptadecenoic acid.

Structure

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

Synonyms

Value	Source
(10E)-10-Heptadecenoic acid	ChEBI
(10E)-Heptadec-10-enoic acid	ChEBI
17:1 N-7 trans	ChEBI
C17:1 N-7 trans	ChEBI
trans-Tetradec-11-enoic acid	ChEBI
(10E)-10-Heptadecenoate	Generator
(10E)-Heptadec-10-enoate	Generator
trans-Tetradec-11-enoate	Generator
10E-Heptadecenoate	Generator

Chemical Formula

C₁₇H₃₂O₂

Average Molecular Weight

268.441

Monoisotopic Molecular Weight

268.24023027

IUPAC Name

(10E)-heptadec-10-enoic acid

Traditional Name

(10E)-heptadec-10-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(\[H])CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7+

InChI Key

GDTXICBNEOEPAZ-BQYQJAHWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

10-heptadecenoic acid (CHEBI:75097 )
Unsaturated fatty acids (LMFA01030282 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

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	7.21	ALOGPS
logP	6.34	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	82.8 m³·mol⁻¹	ChemAxon
Polarizability	35.53 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-8d22fb8ea6a1dbd0555b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmj-5590000000-50dfa8288d0f88935212	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9710000000-a43fc76db979d2ff3581	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-ad4ddb899eecac37200a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-0090000000-6a19ff0f71cf55a086ee	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-b126ed98ee26be534136	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Julliana Isabelle...	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB097399

KNApSAcK ID

C00052534

Chemspider ID

4471859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312434

PDB ID

Not Available

ChEBI ID

75097

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Julliana Isabelle Simionato, Juliana Carla Garcia, Geraldo Tadeu dos Santos, Cláudio Celestino Oliveira, Jesui Vergilio Visentainera and Nilson Evelázio de Souza (2010). Julliana Isabelle Simionato, Juliana Carla Garcia, Geraldo Tadeu dos Santos, Cláudio Celestino Oliveira, Jesui Vergilio Visentainera and Nilson Evelázio de Souza. Validation of the Determination of Fatty Acids in Milk by Gas Chromatography. J. Braz. Chem. Soc., Vol. 21, No. 3, 520-524, 2010.. J. Braz. Chem. Soc..

Showing metabocard for 10E-heptadecenoic acid (BMDB0062591)

Structure for BMDB0062591 (10E-heptadecenoic acid)