You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:00 UTC
Update Date2019-01-11 19:51:54 UTC
HMDB IDHMDB0036458
Secondary Accession Numbers
  • HMDB36458
Metabolite Identification
Common Name1-Aminocyclopropanecarboxylic acid
Description1-Aminocyclopropanecarboxylic acid is found in fruits. 1-Aminocyclopropanecarboxylic acid is isolated from apple and pear juice and cranberries.
Structure
Data?1547236314
Synonyms
ValueSource
1-Aminocyclopropane-1-carboxylic acidChEBI
ACCChEBI
1-Aminocyclopropane-1-carboxylateGenerator
1-AminocyclopropanecarboxylateGenerator
1-amino-1-CarboxycyclopropaneHMDB
1-amino-Cyclopropanecarboxylic acidHMDB
1-Aminocyclopropane-1-1-carboxylic acidHMDB
1-Aminocyclopropanecarboxylic acid hydrochlorideHMDB
ACPCHMDB
alpha-Aminocyclopropane carboxylic acidHMDB
alpha-Aminocyclopropanecarboxylic acidHMDB
Aminocyclopropane carboxylic acidHMDB
1-Aminocyclopropane-1-carboxylic acid hydrochlorideMeSH
ACC acidMeSH
1-Aminocyclopropane-1-carboxylic acid, 14C-labeledMeSH
1-Aminocyclopropane carboxylic acidMeSH
Chemical FormulaC4H7NO2
Average Molecular Weight101.1039
Monoisotopic Molecular Weight101.047678473
IUPAC Name1-aminocyclopropane-1-carboxylic acid
Traditional Name1-aminocyclopropane-1-carboxylic acid
CAS Registry Number22059-21-8
SMILES
NC1(CC1)C(O)=O
InChI Identifier
InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
InChI KeyPAJPWUMXBYXFCZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • 1-aminocyclopropane-1-carboxylic acid or derivatives
  • Cyclopropanecarboxylic acid
  • Cyclopropanecarboxylic acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point229 - 231 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.78Not Available
Predicted Properties
PropertyValueSource
Water Solubility437 g/LALOGPS
logP-3ALOGPS
logP-2.7ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)9.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.25 m³·mol⁻¹ChemAxon
Polarizability9.6 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-001i-9500000000-33713ec79986844e5473JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0ufr-3950000000-776d858758510d8fe3b8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-00di-1910000000-acee5ab7198285e8e50dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-1910000000-836cd3fd9e3e118fac61JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-7a5478a80a1eb32d4b7aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-9720000000-bc94d2ac28653eae38a4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-1910000000-acee5ab7198285e8e50dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-001i-9500000000-33713ec79986844e5473JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0ufr-3950000000-776d858758510d8fe3b8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-af1ef43c6c84ceb25d5cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-0f66197492d04223590aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-9000000000-04cd2ffae30e797b9ce8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0udi-1900000000-6ca112489bfda003824dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-9000000000-bd4a1c4cd402aa288a76JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-1900000000-a1d7dde23e88cd41768aJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-0udi-1900000000-efae844e876c90b68fefJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-77275125d96326d211b2JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0pb9-9600000000-4cea9188f7383df64f1eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-9300000000-244f710bfae169c961d0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-5f673119a666f94f5dd5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9000000000-2efefbe38e98daf65e22JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-29f725068caae526a7b0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-7900000000-02a1bc1d5a77ccf4ada2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22d9ef8cfddff91b4c31JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02085
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015347
KNApSAcK IDC00007566
Chemspider ID520
KEGG Compound IDC01234
BioCyc IDCPD-68
BiGG IDNot Available
Wikipedia Link1-Aminocyclopropane-1-carboxylic_acid
METLIN IDNot Available
PubChem Compound535
PDB ID1AC
ChEBI ID18053
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .