Record Information
Version1.0
Creation Date2016-05-19 02:48:48 UTC
Update Date2016-11-09 01:13:49 UTC
Accession NumberCHEM008602
Identification
Common NameMethylated-para-rosaniline salt of a trisulfonated triarylmethane dye (generic)
ClassSmall Molecule
DescriptionAn alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-Aminopropanoic acidChEBI
2-Aminopropionic acidChEBI
AChEBI
ALAChEBI
AlaninChEBI
AlaninaChEBI
2-AminopropanoateGenerator
2-AminopropionateGenerator
L-Isomer alanineMeSH
AlanineMeSH
AbufèneMeSH
L AlanineMeSH
Alanine, L isomerMeSH
Alanine, L-isomerMeSH
L-AlanineMeSH
Doms adrian brand OF alanineMeSH, HMDB
Doms-adrian brand OF alanineMeSH, HMDB
Alanine doms-adrian brandMeSH, HMDB
(a-D-Mannosyl)7-b-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform a (protein)Generator
(Α-D-mannosyl)7-β-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform a (protein)Generator
Chemical FormulaC3H7NO2
Average Molecular Mass89.093 g/mol
Monoisotopic Mass89.048 g/mol
CAS Registry Number275219
IUPAC Name2-aminopropanoic acid
Traditional Namealanine
SMILESCC(N)C(O)=O
InChI IdentifierInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
InChI KeyQNAYBMKLOCPYGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility447 g/LALOGPS
logP-3ALOGPS
logP-2.8ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.5 m³·mol⁻¹ChemAxon
Polarizability8.54 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0f79-0900000000-1161b12c2d2079920944Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a06c1fe0735b0a443464Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-63edd42a0c86bc4e5b68Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udr-0900000000-5be30d105b9f67619462Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-bda90c19fd0d70cb909bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9100000000-ab365202f52df8e6d401Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-9000000000-7316581ed9372eeedde0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-c18a8b558da6b8341f43Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d9e5fd39327100a514dfSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-917b80499ef5a3bd8ddeSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2a6f2826c5dbf7f37b31Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-13bf2f610fac8e1ee9b0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-7316581ed9372eeedde0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-ff75af1067bac0f8fb40Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3f0b14b54607170a7d87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5e73e17e6118cc5372f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-dbf81af1c4a907a42133Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-55601091307b482f222fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-866fee580fc1015f5431Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-82e558471d30decbb97aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-f5bbd33cac826d5bfca5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-9cf36baccac69593c69fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-83875d710aab43e3f3f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-984280c0c8441700b861Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-baf6359750efcd1e3cb7Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-8ce8f25b3f9c1bb6f5c7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062251
FooDB IDFDB000557
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAlanine
Chemspider IDNot Available
ChEBI ID16449
PubChem Compound ID602
Kegg Compound IDC01401
YMDB IDNot Available
ECMDB IDM2MDB004426
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17439666
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22264337