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Showing Compound 1-aminocyclopropane-1-carboxylate (FDB030242)

Record Information
Version1.0
Creation date2015-05-07 18:52:52 UTC
Update date2019-11-26 03:21:39 UTC
Primary IDFDB030242
Secondary Accession Numbers
  • FDB015347
Chemical Information
FooDB Name1-aminocyclopropane-1-carboxylate
Description1-aminocyclopropanecarboxylic acid, also known as acc or 1-amino-1-carboxycyclopropane, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 1-aminocyclopropanecarboxylic acid is soluble (in water) and a moderately acidic compound (based on its pKa). 1-aminocyclopropanecarboxylic acid can be found in a number of food items such as american cranberry, chayote, sour cherry, and garden rhubarb, which makes 1-aminocyclopropanecarboxylic acid a potential biomarker for the consumption of these food products. ACC plays an important role in the biosynthesis of the plant hormone ethylene. It is synthesized by the enzyme ACC synthase ( EC 4.4.1.14) from methionine and converted to ethylene by ACC oxidase (EC 1.14.17.4) .
CAS Number22059-21-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H7NO2
IUPAC name1-aminocyclopropane-1-carboxylic acid
InChI IdentifierInChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
InChI KeyPAJPWUMXBYXFCZ-UHFFFAOYSA-N
Isomeric SMILESNC1(CC1)C(O)=O
Average Molecular Weight101.1039
Monoisotopic Molecular Weight101.047678473
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
  • 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Aminocyclopropanecarboxylic acid, 1 TMS, GC-MS Spectrumsplash10-001i-9500000000-33713ec79986844e5473Spectrum
GC-MS1-Aminocyclopropanecarboxylic acid, 2 TMS, GC-MS Spectrumsplash10-0ufr-3950000000-776d858758510d8fe3b8Spectrum
GC-MS1-Aminocyclopropanecarboxylic acid, 3 TMS, GC-MS Spectrumsplash10-00di-1910000000-acee5ab7198285e8e50dSpectrum
GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-0002-1910000000-836cd3fd9e3e118fac61Spectrum
GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0920000000-7a5478a80a1eb32d4b7aSpectrum
GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-00di-9720000000-bc94d2ac28653eae38a4Spectrum
GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-00di-1910000000-acee5ab7198285e8e50dSpectrum
GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-001i-9500000000-33713ec79986844e5473Spectrum
GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-0ufr-3950000000-776d858758510d8fe3b8Spectrum
GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0920000000-af1ef43c6c84ceb25d5cSpectrum
Predicted GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9000000000-0f66197492d04223590aSpectrum
Predicted GC-MS1-Aminocyclopropanecarboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9000000000-04cd2ffae30e797b9ce8Spectrum
Predicted GC-MS1-Aminocyclopropanecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0udi-1900000000-6ca112489bfda003824d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-9000000000-bd4a1c4cd402aa288a762017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-1900000000-a1d7dde23e88cd41768a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-0udi-1900000000-efae844e876c90b68fef2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-77275125d96326d211b22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0pb9-9600000000-4cea9188f7383df64f1e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-052o-9000000000-5861b86b1d52224d6d5a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0udi-0900000000-c12f74f5ce8426ebe0e62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0cf1dc762da1017c4bf12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-5427542157349cef74482021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0zfr-9500000000-c324043aa89350c20bcf2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-9c0d99437bc01184ab132021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1964bf27f6666638291d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-7ee46f95fa62461bc5ee2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-9100000000-ea0b2d7958408cd5c9132021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-9300000000-244f710bfae169c961d02015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-5f673119a666f94f5dd52015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9000000000-2efefbe38e98daf65e222015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-29f725068caae526a7b02015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-7900000000-02a1bc1d5a77ccf4ada22015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22d9ef8cfddff91b4c312015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-29f9d0ca1a1b141ffd592021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-4cffd7860609fa400e712021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-91482ac0f7314897ce882021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-93fa1586f0ebdee30e202021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
Processing...
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