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Showing metabocard for 1-Aminocyclopropanecarboxylic acid (HMDB0036458)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:00 UTC
Update Date2023-02-21 17:25:23 UTC
HMDB IDHMDB0036458
Secondary Accession Numbers
  • HMDB36458
Metabolite Identification
Common Name1-Aminocyclopropanecarboxylic acid
Description1-Aminocyclopropanecarboxylic acid, also known as ACC or 1-amino-1-carboxycyclopropane, 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). 1-Aminocyclopropanecarboxylic acid exists in all living organisms, ranging from bacteria to humans. 1-Aminocyclopropanecarboxylic acid has been detected, but not quantified in, several different foods, such as green vegetables, black crowberries (Empetrum nigrum), prairie turnips (Pediomelum esculentum), small-leaf lindens (Tilia cordata), and carrots (Daucus carota ssp. sativus). This could make 1-aminocyclopropanecarboxylic acid a potential biomarker for the consumption of these foods. 1-Aminocyclopropanecarboxylic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-Aminocyclopropanecarboxylic acid.
Structure
Data?1677000323
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)


  Mrv0541 02231215572D          

  7  7  0  0  0  0            999 V2000
   -0.3938    1.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

HMDB0036458
     RDKit          3D
1-Aminocyclopropanecarboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1922    1.3209    0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.3088   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.1050   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.0080   -2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0516   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.9988    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -0.0648   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.0046    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.1072    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.9455    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.9491    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -0.9659    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.4374   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -0.4033   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)


  Mrv0541 02231215572D          

  7  7  0  0  0  0            999 V2000
   -0.3938    1.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036458

> <DATABASE_NAME>
hmdb

> <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_KEY>
PAJPWUMXBYXFCZ-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.602440017818388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminocyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.716070759147052

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.200941517399801

> <JCHEM_PKA_STRONGEST_BASIC>
9.353636601438382

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
23.2544

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-aminocyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

HMDB0036458
     RDKit          3D
1-Aminocyclopropanecarboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1922    1.3209    0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.3088   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.1050   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.0080   -2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0516   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.9988    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -0.0648   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.0046    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    2.1072    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.9455    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.9491    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -0.9659    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.4374   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -0.4033   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.735   2.649   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.357   4.166   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.071   2.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2    4                                                       
CONECT    4    3    2                                                       
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

COMPND    HMDB0036458
HETATM    1  N1  UNL     1       0.192   1.321   0.906  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.045   0.309  -0.122  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.194   0.105  -0.958  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.338  -0.008  -2.094  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.399   0.052  -0.137  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.625  -0.999   0.428  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.378  -0.065  -0.482  1.00  0.00           C  
HETATM    8  H1  UNL     1      -0.195   1.005   1.783  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.467   2.107   0.600  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.554  -0.946   0.118  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.317  -1.949   0.019  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.846  -0.966   1.493  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.234   0.437  -0.026  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.570  -0.403  -1.529  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    6    7
CONECT    3    4    4    5
CONECT    5   10
CONECT    6    7   11   12
CONECT    7   13   14
END
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SMILES for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

NC1(CC1)C(O)=O
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INCHI for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
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 hydrochlorideHMDB
ACC acidHMDB
1-Aminocyclopropane-1-carboxylic acid, 14C-labeledHMDB
1-Aminocyclopropane carboxylic acidHMDB
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
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
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point229 - 231 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.78Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.15831661259
DarkChem[M-H]-111.95131661259
DeepCCS[M+H]+122.11130932474
DeepCCS[M-H]-119.31230932474
DeepCCS[M-2H]-155.64530932474
DeepCCS[M+Na]+130.26430932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-117.532859911
AllCCS[M+Na-2H]-120.632859911
AllCCS[M+HCOO]-124.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.54 minutes32390414
Predicted by Siyang on May 30, 20228.5777 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid354.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid535.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid328.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid61.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid218.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid63.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid254.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid233.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)782.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid575.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid633.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate739.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA481.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water382.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Aminocyclopropanecarboxylic acidNC1(CC1)C(O)=O1844.1Standard polar33892256
1-Aminocyclopropanecarboxylic acidNC1(CC1)C(O)=O994.1Standard non polar33892256
1-Aminocyclopropanecarboxylic acidNC1(CC1)C(O)=O1424.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Aminocyclopropanecarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1(N)CC11008.9Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,1TMS,isomer #2C[Si](C)(C)NC1(C(=O)O)CC11148.4Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CC11176.3Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CC11257.2Standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CC1)[Si](C)(C)C1360.9Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CC1)[Si](C)(C)C1311.0Standard non polar33892256
1-Aminocyclopropanecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC11390.3Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC11401.0Standard non polar33892256
1-Aminocyclopropanecarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N)CC11246.4Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1(C(=O)O)CC11431.4Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CC11636.7Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CC11693.6Standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CC1)[Si](C)(C)C(C)(C)C1805.2Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CC1)[Si](C)(C)C(C)(C)C1767.9Standard non polar33892256
1-Aminocyclopropanecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12028.6Semi standard non polar33892256
1-Aminocyclopropanecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12066.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (1 TMS)splash10-001i-9500000000-33713ec79986844e54732014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (2 TMS)splash10-0ufr-3950000000-776d858758510d8fe3b82014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (3 TMS)splash10-00di-1910000000-acee5ab7198285e8e50d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-EI-TOF (Non-derivatized)splash10-0002-1910000000-836cd3fd9e3e118fac612017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-7a5478a80a1eb32d4b7a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-EI-TOF (Non-derivatized)splash10-00di-9720000000-bc94d2ac28653eae38a42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (Non-derivatized)splash10-00di-1910000000-acee5ab7198285e8e50d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (Non-derivatized)splash10-001i-9500000000-33713ec79986844e54732017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (Non-derivatized)splash10-0ufr-3950000000-776d858758510d8fe3b82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-af1ef43c6c84ceb25d5c2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-0f66197492d04223590a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-9000000000-04cd2ffae30e797b9ce82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminocyclopropanecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid LC-ESI-QQ , negative-QTOFsplash10-0udi-1900000000-6ca112489bfda003824d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid LC-ESI-QQ , negative-QTOFsplash10-0002-9000000000-bd4a1c4cd402aa288a762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid LC-ESI-QTOF , negative-QTOFsplash10-0udi-1900000000-a1d7dde23e88cd41768a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid , negative-QTOFsplash10-0udi-1900000000-efae844e876c90b68fef2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid LC-ESI-QTOF , positive-QTOFsplash10-0udi-0900000000-77275125d96326d211b22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid , positive-QTOFsplash10-0pb9-9600000000-4cea9188f7383df64f1e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 40V, Positive-QTOFsplash10-052o-9000000000-5861b86b1d52224d6d5a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 35V, Negative-QTOFsplash10-0udi-0900000000-c12f74f5ce8426ebe0e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-0cf1dc762da1017c4bf12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 10V, Positive-QTOFsplash10-0a4i-9000000000-5427542157349cef74482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 35V, Positive-QTOFsplash10-0zfr-9500000000-c324043aa89350c20bcf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 10V, Positive-QTOFsplash10-0a4i-9000000000-9c0d99437bc01184ab132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-1964bf27f6666638291d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-7ee46f95fa62461bc5ee2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 10V, Negative-QTOFsplash10-0zfr-9100000000-ea0b2d7958408cd5c9132021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 10V, Positive-QTOFsplash10-0pb9-9300000000-244f710bfae169c961d02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-5f673119a666f94f5dd52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 40V, Positive-QTOFsplash10-0a4r-9000000000-2efefbe38e98daf65e222015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 10V, Negative-QTOFsplash10-0udi-2900000000-29f725068caae526a7b02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 20V, Negative-QTOFsplash10-0udi-7900000000-02a1bc1d5a77ccf4ada22015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-22d9ef8cfddff91b4c312015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 10V, Positive-QTOFsplash10-0a4i-9000000000-29f9d0ca1a1b141ffd592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-4cffd7860609fa400e712021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-91482ac0f7314897ce882021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminocyclopropanecarboxylic acid 10V, Negative-QTOFsplash10-0udi-0900000000-93fa1586f0ebdee30e202021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB030242
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 IDNot Available
ChEBI ID18053
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .