Record Information
Version1.0
Creation date2011-04-11 17:01:42 UTC
Update date2019-11-26 03:20:54 UTC
Primary IDFDB021812
Secondary Accession Numbers
  • FDB006672
  • FDB006066
  • FDB007648
Chemical Information
FooDB NameAminoadipic acid
DescriptionAminoadipic acid, also known as a-aminoadipate or Aad, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Aminoadipic acid exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a small amount of articles have been published on Aminoadipic acid.
CAS Number542-32-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility32.7 g/LALOGPS
logP-3.4ALOGPS
logP-2.8ChemAxon
logS-0.69ALOGPS
pKa (Strongest Acidic)2.01ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.89 m³·mol⁻¹ChemAxon
Polarizability15.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H11NO4
IUPAC name2-aminohexanedioic acid
InChI IdentifierInChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
InChI KeyOYIFNHCXNCRBQI-UHFFFAOYSA-N
Isomeric SMILESNC(CCCC(O)=O)C(O)=O
Average Molecular Weight161.1558
Monoisotopic Molecular Weight161.068807845
Classification
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Indirect biological role:

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Aminoadipic acid, non-derivatized, GC-MS Spectrumsplash10-02di-0950000000-ec4fd991a53a8b6bc6aeSpectrum
GC-MS2-Aminoadipic acid, non-derivatized, GC-MS Spectrumsplash10-02di-0950000000-ec4fd991a53a8b6bc6aeSpectrum
Predicted GC-MS2-Aminoadipic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00r6-9300000000-9ef33042820e032c1af3Spectrum
Predicted GC-MS2-Aminoadipic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ri-9620000000-052fe671da5a64787657Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03xv-2900000000-58b4f0b3e06cbb7abb902012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4j-9000000000-cc9c0c03f7c3890b531c2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0a4i-9000000000-7b74167f01c922da9ef72012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-9400000000-71832a0d1e49341749a72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 20V, negativesplash10-014l-2900000000-08df6df87d0bea6dce312020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 11V, negativesplash10-0006-0900000000-99e7d8729f7099c6e9ea2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-03di-0900000000-f542aa2756da9aa3ecb62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-03di-0900000000-3133117467ce925161cb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-03di-0900000000-9e5f27d91fd799c059d62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03xu-0900000000-b801b3a34049e54a29152020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-014i-1900000000-2ef33d8640c4e57886182020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-014i-1900000000-281e4277990becc848322020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-014i-2900000000-a56c711aeb57c767fed82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 11V, negativesplash10-0006-0900000000-862ae5fa10820c14bdf12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 11V, negativesplash10-006t-9400000000-e007d0e2c3cec7f1a02c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 11V, negativesplash10-0002-9000000000-4755db14192225e1eebf2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kg-2900000000-3e45ac769d3b229221a32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ba-9600000000-c51318834cc371625d462015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-edbc970f12ea186bcf062015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-0f7002659f604cc693952015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-4900000000-bf42ddc971a2a05516a22015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9100000000-1979c27463bab7d33d582015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-7913a597d0c94eebe02d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9100000000-523aa25ee55f888299e12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-0dcf3a7ca5d4e20885ee2021-10-21View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID456
ChEMBL IDCHEMBL433238
KEGG Compound IDC00956
Pubchem Compound ID469
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00510
CRC / DFC (Dictionary of Food Compounds) IDHCF22-R:HCF22-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID1485280
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
Broccoli54.940 - 54.940 mg/100 g54.940 mg/100 gEXPERIMENTAL
Carrot3.550 - 3.550 mg/100 g3.550 mg/100 gEXPERIMENTAL
Cow milk, pasteurized, vitamin A + D added, 0% fat4.000 - 4.000 uM4.000 uMEXPERIMENTAL
Cow milk, pasteurized, vitamin A + D added, 1% fat5.000 - 5.000 uM5.000 uMEXPERIMENTAL
Cow milk, pasteurized, vitamin A + D added, 2% fat4.000 - 4.000 uM4.000 uMEXPERIMENTAL
Cow milk, pasteurized, vitamin D added, 3.25% fat5.000 - 5.000 uM5.000 uMEXPERIMENTAL
Cucumber6.070 - 6.070 mg/100 g6.070 mg/100 gEXPERIMENTAL
Dill23.620 - 23.620 mg/100 g23.620 mg/100 gEXPERIMENTAL
Eggplant5.470 - 5.470 mg/100 g5.470 mg/100 gEXPERIMENTAL
Garden onion1.470 - 1.470 mg/100 g1.470 mg/100 gEXPERIMENTAL
Showing 1 to 10 of 30 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference