Hmdb loader

Showing metabocard for 1-Aminocyclopropanecarboxylic acid (HMDB0036458)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

NC1(CC1)C(O)=O
Download

INCHI for HMDB0036458 (1-Aminocyclopropanecarboxylic acid)

InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
Download
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
Predicted Chromatographic Properties
Spectra
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.. .