Record Information
Version1.0
Creation date2011-09-21 00:11:45 UTC
Update date2015-10-09 22:29:17 UTC
Primary IDFDB022300
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUndecanedioic acid
DescriptionUndecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675) Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533) [HMDB]
CAS Number1852-04-6
Structure
Thumb
Synonyms
SynonymSource
1,11-Undecanedioic acidChEBI
1,9-Nonanedicarboxylic acidChEBI
Hendecanedioic acidChEBI
Undecanedionic acidChEBI
1,11-UndecanedioateGenerator
1,9-NonanedicarboxylateGenerator
HendecanedioateGenerator
UndecanedionateGenerator
UndecanedioateGenerator
Undecanedioic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP2.41ALOGPS
logP2.71ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity55.74 m³·mol⁻¹ChemAxon
Polarizability24.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O4
IUPAC nameundecanedioic acid
InChI IdentifierInChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
InChI KeyLWBHHRRTOZQPDM-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCCCCCCCC(O)=O
Average Molecular Weight216.2741
Monoisotopic Molecular Weight216.136159128
Classification
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Dicarboxylic 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
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-MSUndecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9800000000-db85d280b172836331b1Spectrum
Predicted GC-MSUndecanedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-9770000000-a2d73ceb282e8a18157eSpectrum
Predicted GC-MSUndecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUndecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUndecanedioic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUndecanedioic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUndecanedioic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-014i-0290000000-7ae807700c28584d2e282012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0f6t-2900000000-3f0c97ba1c386d6554642012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0fr2-9230000000-6e48936ad64fc2b1149b2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0pc0-9400000000-6a74432b9f7f562198432021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0udi-3900000000-e126e8f774ea9180ce4d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0udi-3900000000-cb662d0a491d854337842021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0pc0-9400000000-001aea13ac806299ab1f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0udj-0910000000-9adbb3ad23909d9d4e782021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0udi-0910000000-1d421e549e1033a05df12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0fr2-0940000000-35fc1c6ae29a4b119c972021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-014j-0690000000-83bc5df70a0bb38f91352021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0930000000-92c504d7493b685337092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-1910000000-84e296521dd0030ce1642017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01td-9500000000-a014eaf3810192591c952017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-8d3496492a9c0c8977b12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-1970000000-690951ba65eb6d7209ee2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-c06fbfff105dafce26352017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-1920000000-1af20d2caa8369d83f792021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aps-9300000000-1eeafdbc57daff9241522021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-0a7400e1d784601b32e52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-9163a48488a98a354cde2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1920000000-ee6e1dd82e64cf1046a32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-8900000000-7c2f170d31d14a2e1a372021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID15037
ChEMBL IDCHEMBL3183300
KEGG Compound IDNot Available
Pubchem Compound ID15816
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00888
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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