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 Date2025-01-16 04:10:15 UTC
Metabolite IDMMDBc0054708
Metabolite Identification
Common Name1-aminocyclopropane-1-carboxylic acid
Description1-Aminocyclopropanecarboxylic acid is found in fruits. 1-Aminocyclopropanecarboxylic acid is isolated from apple and pear juice and cranberries.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9228026338>


  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:0x00007f9228026338>

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:0x00007f9228026338>


  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:0x00007f9228026338>

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:0x00007f9228026338>

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:0x00007f9228026338>

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:0x00007f9228026338>

NC1(CC1)C(O)=O
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INCHI for #<Metabolite:0x00007f9228026338>

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