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Showing Compound Adrenic acid (FDB022918)

Record Information
Version1.0
Creation date2011-09-21 00:21:42 UTC
Update date2019-11-26 03:21:06 UTC
Primary IDFDB022918
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAdrenic acid
DescriptionAdrenic acid, also known as adrenate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Adrenic acid is a weakly acidic compound (based on its pKa).
CAS Number28874-58-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
AdrenateGenerator
Adrenic acid, (Z)-isomerMeSH
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoateGenerator
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acidChEBI
7,10,13,16-Docosatetraenoatehmdb
7,10,13,16-Docosatetraenoic acidhmdb
7,10,13,16-Docosatetraenoic acid (VAN) Adrenatehmdb
7,10,13,16-Docosatetraenoic acid (VAN) Adrenic acidhmdb
7Z,10Z,13Z,16Z-Docosatetraenoatehmdb
7Z,10Z,13Z,16Z-Docosatetraenoic acidhmdb
all-cis-7,10,13,16-DocosatetraenoateGenerator
all-cis-7,10,13,16-Docosatetraenoic acidChEBI
cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeureChEBI
Predicted Properties
PropertyValueSource
Water Solubility5.8e-05 g/LALOGPS
logP7.42ALOGPS
logP7.48ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity109.16 m³·mol⁻¹ChemAxon
Polarizability41.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H36O2
IUPAC namedocosa-7,10,13,16-tetraenoic acid
InChI IdentifierInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)
InChI KeyTWSWSIQAPQLDBP-UHFFFAOYSA-N
Isomeric SMILESCCCCCC=CCC=CCC=CCC=CCCCCCC(O)=O
Average Molecular Weight332.52
Monoisotopic Molecular Weight332.271530396
Classification
Description Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
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-MSAdrenic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2022-08-10View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2022-08-10View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2022-08-10View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2022-08-10View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2022-08-10View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2022-08-10View Spectrum
NMRNot Available
ChemSpider ID4593749
ChEMBL IDCHEMBL1491103
KEGG Compound IDC16527
Pubchem Compound ID5497181
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02226
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2218009
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDAdrenic acid
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
Pathways
NameSMPDB LinkKEGG Link
Alpha Linolenic Acid and Linoleic Acid MetabolismSMP00018 map00592
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference