Record Information
Version1.0
Creation date2010-04-08 22:12:46 UTC
Update date2019-11-26 03:14:01 UTC
Primary IDFDB016980
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-8-Hydroxyhexadecanedioic acid
Descriptionxi-8-Hydroxyhexadecanedioic acid, also known as 9-hydroxy-hexadecan-1,16-dioate, 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 small amount of articles have been published on xi-8-Hydroxyhexadecanedioic acid.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
XI-8-hydroxyhexadecanedioateGenerator
9-Hydroxy-hexadecan-1,16-dioateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.59ALOGPS
logP3.55ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity80.42 m³·mol⁻¹ChemAxon
Polarizability36.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H30O5
IUPAC name8-hydroxyhexadecanedioic acid
InChI IdentifierInChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)
InChI KeyGZQVGXLMHGPBET-UHFFFAOYSA-N
Isomeric SMILESOC(CCCCCCCC(O)=O)CCCCCCC(O)=O
Average Molecular Weight302.4064
Monoisotopic Molecular Weight302.20932407
Classification
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.55%; H 10.00%; O 26.45%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSxi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-1790000000-b89b00078d51a13395ccSpectrum
Predicted GC-MSxi-8-Hydroxyhexadecanedioic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fb9-5309320000-514840ec8246b1a5260cSpectrum
Predicted GC-MSxi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSxi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0069000000-cb2627432cee11e6a205Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc9-1193000000-456fb4bd3466fd20302fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9440000000-c6f2009a600c77a7051fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-0089000000-854ac4fd55ba0fa6a174Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kar-1092000000-e3b10fc48849d93bf599Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-5790000000-17f4343d71ae7e248c61Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0091000000-f5a286539843964cb9d0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0290000000-137d01ff4393e607cab8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-7960000000-3be1c224b6d2a682531dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0191000000-3d6b4f2dc26b2adbf0c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0490000000-5dde8f6f333560416ac2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9620000000-7d4fdc452f9dd031a6dcSpectrum
NMRNot Available
ChemSpider ID17220725
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16061042
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37831
CRC / DFC (Dictionary of Food Compounds) IDDOC40-U:KVR10-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference