Bovine Metabolome Database: Showing metabocard for 16-hydroxy hexadecanoic acid (BMDB0006294)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:21:22 UTC

Update Date

2020-04-22 15:17:13 UTC

BMDB ID

BMDB0006294

Secondary Accession Numbers

BMDB06294

Metabolite Identification

Common Name

16-hydroxy hexadecanoic acid

Description

16-Hydroxyhexadecanoic acid, also known as 16-hydroxypalmitic acid or 16-OH 16:0, 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 16-Hydroxyhexadecanoic acid.

Structure

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

Synonyms

Value	Source
16-Hydroxy-hexadecanoic acid	ChEBI
16-Hydroxypalmitic acid	ChEBI
16-OH 16:0	ChEBI
Juniperic acid	ChEBI
Omega-hydroxypalmitic acid	ChEBI
16-Hydroxy-hexadecanoate	Generator
16-Hydroxypalmitate	Generator
Juniperate	Generator
Omega-hydroxypalmitate	Generator
16-Hydroxyhexadecanoate	Generator
16-Hydroxy hexadecanoate	HMDB
FA(16:0(16-OH))	HMDB
Lanopalmitic acid	HMDB
Omega-hydroxyhexadecanoic acid	HMDB
Ω-hydroxyhexadecanoic acid	HMDB
Ω-hydroxypalmitic acid	HMDB
16-Hydroxyhexadecanoic acid	ChEBI, HMDB

Chemical Formula

C₁₆H₃₂O₃

Average Molecular Weight

272.4235

Monoisotopic Molecular Weight

272.23514489

IUPAC Name

16-hydroxyhexadecanoic acid

Traditional Name

16-hydroxyhexadecanoic acid

CAS Registry Number

506-13-8

SMILES

OCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)

InChI Key

UGAGPNKCDRTDHP-UHFFFAOYSA-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
Hydroxy fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:55328 )
omega-hydroxy fatty acid (CHEBI:55328 )
Hydroxy fatty acids (LMFA01050051 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
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	5.77	ALOGPS
logP	4.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	79.01 m³·mol⁻¹	ChemAxon
Polarizability	35.41 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	splash10-0006-7930000000-ad8cf0089b491fa1e5cd	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	splash10-0a4i-0090000000-468101d8a11af1e19fb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1390000000-b96e5d9bf93a0533f50a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-7910000000-de85d9f11917d3bd2f54	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-355bea410e278c7b034e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-1090000000-a82fa5c9114086d0e61e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9250000000-93d26870cf342252967f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-2290000000-578204c997b44c45b07a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9440000000-a06fb9b2d3c16ea9e814	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9000000000-9ad19ca2f1345bd8f812	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-09835f7bfaa31d64d09c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0090000000-9e380c8ffde0c8460bc6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9320000000-be3d31d993db22a6eb07	View in MoNA