ContaminantDB: (S)-10,16-Dihydroxyhexadecanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:30:21 UTC

Update Date

2016-11-09 01:19:13 UTC

Accession Number

CHEM031244

Identification

Common Name

(S)-10,16-Dihydroxyhexadecanoic acid

Class

Small Molecule

Description

(S)-10,16-Dihydroxyhexadecanoic acid is found in garden tomato. (S)-10,16-Dihydroxyhexadecanoic acid is a constituent of numerous plant cutins including apple and tomato.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-10,16-Dihydroxyhexadecanoate	Generator
10,16-DHHA	MeSH, HMDB
(R)-10,16-Dihydroxyhexadecanoic acid	MeSH, HMDB
10,16-Dihydroxy-palmitate	Generator
(S)-10,16-Dihydroxyhexadecanoic acid	MeSH
10,16-Dihydroxyhexadecanoic acid	MeSH
10,16-Dihydroxyhexadecanoate	Generator

Chemical Formula

C₁₆H₃₂O₄

Average Molecular Mass

288.423 g/mol

Monoisotopic Mass

288.230 g/mol

CAS Registry Number

69232-67-3

IUPAC Name

10,16-dihydroxyhexadecanoic acid

Traditional Name

10,16-dihydroxy-palmitic acid

SMILES

OCCCCCCC(O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)

InChI Key

VJZBXAQGWLMYMS-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
Secondary alcohol
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

hydroxy fatty acid (CHEBI:692 )
Hydroxy fatty acids (C08285 )
Hydroxy fatty acids (LMFA01050341 )

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	0.078 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.43	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	80.68 m³·mol⁻¹	ChemAxon
Polarizability	35.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-059x-2960000000-2eaabc8702e2f4a5e61e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00vr-9774800000-ec2aa22ffd38d50ea18b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0090000000-465e7a338a58c2a3de1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-2290000000-9073cde6e77c8f10440e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07bg-9540000000-7ddf031597711d9586f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-0090000000-ac8fa3ff7d152e1fa5b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-1190000000-e325664d06a440678057	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9540000000-222e6592a223044f033c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0190000000-67c90c18a24e681cd796	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uki-6980000000-81be362580046b5068ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-e9d2d3f3fd3cb3ccc0a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-18e9d8e8ec7c021c5517	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1090000000-37ade3e214aa7e62cf8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-8970000000-b958bbb62074ba6a7c37	Spectrum