Showing metabocard for 1-aminocyclopropane-1-carboxylic acid (MMDBc0054708)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-06 16:13:16 UTC
Update Date2022-08-27 06:40:25 UTC
Metabolite IDMMDBc0054708
Metabolite Identification
Common Name1-aminocyclopropane-1-carboxylic 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240c7d108>


  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 #<Metabolite:0x00007f1240c7d108>

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 #<Metabolite:0x00007f1240c7d108>


  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>
MMDBc0054708

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f1240c7d108>

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 #<Metabolite:0x00007f1240c7d108>

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 #<Metabolite:0x00007f1240c7d108>

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 #<Metabolite:0x00007f1240c7d108>

NC1(CC1)C(O)=O
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INCHI for #<Metabolite:0x00007f1240c7d108>

InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
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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
Molecular FormulaC4H7NO2
Average Mass101.1039
Monoisotopic Mass101.047678473
IUPAC Name1-aminocyclopropane-1-carboxylic acid
Traditional Name1-aminocyclopropane-1-carboxylic acid
CAS Registry NumberNot Available
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