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Showing Compound DL-2-Aminooctanoic acid (FDB022354)

Record Information
Version1.0
Creation date2011-09-21 00:12:39 UTC
Update date2019-11-26 03:21:02 UTC
Primary IDFDB022354
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDL-2-Aminooctanoic acid
DescriptionDL-2-Aminooctanoic acid, also known as a-aminocaprylate or alpha-aminocaprylic acid, 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). DL-2-Aminooctanoic acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make DL-2-aminooctanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on DL-2-Aminooctanoic acid.
CAS Number644-90-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+-)-2-Aminooctanoic acidChEBI
(+/-)-2-aminooctanoic acidChEBI
2-Amino-DL-caprylic acidChEBI
2-Aminocaprylic acidChEBI
alpha-Aminocaprylic acidChEBI
alpha-Aminooctanoic acidChEBI
D,L-2-Aminooctanoic acidChEBI
DL-2-Aminocaprylic acidChEBI
DL-alpha-Amino-N-caprylic acidChEBI
DL-alpha-Aminocaprylic acidChEBI
NSC 20147ChEBI
(+-)-2-AminooctanoateGenerator
(+/-)-2-aminooctanoateGenerator
2-Amino-DL-caprylateGenerator
2-AminocaprylateGenerator
a-AminocaprylateGenerator
a-Aminocaprylic acidGenerator
alpha-AminocaprylateGenerator
Α-aminocaprylateGenerator
Α-aminocaprylic acidGenerator
a-AminooctanoateGenerator
a-Aminooctanoic acidGenerator
alpha-AminooctanoateGenerator
Α-aminooctanoateGenerator
Α-aminooctanoic acidGenerator
D,L-2-AminooctanoateGenerator
DL-2-AminocaprylateGenerator
DL-a-Amino-N-caprylateGenerator
DL-a-Amino-N-caprylic acidGenerator
DL-alpha-Amino-N-caprylateGenerator
DL-Α-amino-N-caprylateGenerator
DL-Α-amino-N-caprylic acidGenerator
DL-a-AminocaprylateGenerator
DL-a-Aminocaprylic acidGenerator
DL-alpha-AminocaprylateGenerator
DL-Α-aminocaprylateGenerator
DL-Α-aminocaprylic acidGenerator
DL-2-AminooctanoateGenerator
(+/-)-2-amino-octanoateHMDB
(+/-)-2-amino-octanoic acidHMDB
2-Amino-DL-octanoateHMDB
2-Amino-DL-octanoic acidHMDB
2-AminooctanoateHMDB
2-Aminooctanoic acidHMDB
DL-2-Amino-octanoateHMDB
DL-2-Aminooctanoic acidChEBI
2-amino-dl-caprylatehmdb
2-amino-dl-caprylic acidhmdb
2-amino-dl-octanoatehmdb
2-amino-dl-octanoic acidhmdb
2-aminooctanoatehmdb
2-aminooctanoic acidhmdb
dl-2-aminocaprylatehmdb
dl-2-aminocaprylic acidhmdb
DL-a-amino-N-CaprylateGenerator
DL-a-amino-N-Caprylic acidGenerator
dl-alpha-amino-n-caprylatehmdb
dl-alpha-amino-n-caprylic acidhmdb
DL-α-amino-N-caprylateGenerator
DL-α-amino-N-caprylic acidGenerator
DL-α-aminocaprylateGenerator
DL-α-aminocaprylic acidGenerator
α-aminocaprylateGenerator
α-aminocaprylic acidGenerator
α-aminooctanoateGenerator
α-aminooctanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility5.36 g/LALOGPS
logP-0.99ALOGPS
logP-0.54ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.43 m³·mol⁻¹ChemAxon
Polarizability18.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H17NO2
IUPAC name2-aminooctanoic acid
InChI IdentifierInChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChI KeyAKVBCGQVQXPRLD-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(N)C(O)=O
Average Molecular Weight159.2261
Monoisotopic Molecular Weight159.125928793
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
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

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-MSDL-2-Aminooctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fu-9100000000-7d5ac698d9cf14414259Spectrum
Predicted GC-MSDL-2-Aminooctanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9200000000-7194900e93c55ceecb9cSpectrum
Predicted GC-MSDL-2-Aminooctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDL-2-Aminooctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDL-2-Aminooctanoic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDL-2-Aminooctanoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDL-2-Aminooctanoic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-2900000000-6f8d1ae24380ba762d8a2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4i-9200000000-f726c7ea3316749be8662012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-052f-9000000000-2758c754fa3d1a8663132012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e04294fee2c406beb1122021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-052f-9000000000-ad48a92512358872fb512021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-03di-0900000000-ec2cf9c3603223ab87e62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-1bddc472e708b9a175f62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-8910bcfa3daf2ec271a42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-81f63bcc2c24229c72592021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-e63e2771046ea22cd8bf2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-08fr-9600000000-c686964935bb4477ec242021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-03di-0900000000-b4d4d29022335f41435d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-06r6-9400000000-f063db799e309f504d292021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c66feed5b71a5025efe52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-f9f0a475bc7498293d962017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-82eaca67c3b3935627f52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-dc0d56565c9ad5d0f9b12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-1900000000-6b31a318e752582257c82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-9200000000-534c77b8aa02d51ce81a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9600000000-bcc4a413f16a70ae910e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9000000000-555a29da122e6ad8d3002021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9e815841cbada21127362021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-706e735ab28a6583fcd92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-0b28b79e2cbd2e4bdb302021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b79714cf2e8448b95c852021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID62727
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID69522
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00991
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference