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Showing metabocard for 3-Aminobutanoic acid (HMDB0031654)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:40 UTC
Update Date2023-02-21 17:21:08 UTC
HMDB IDHMDB0031654
Secondary Accession Numbers
  • HMDB0094693
  • HMDB31654
  • HMDB94693
Metabolite Identification
Common Name3-Aminobutanoic acid
Description3-Aminobutanoic acid, also known as 3-methyl-beta-alanine or beta-aminobutyric acid, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 3-Aminobutanoic acid has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and milk (cow). This could make 3-aminobutanoic acid a potential biomarker for the consumption of these foods. 3-Aminobutanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Aminobutanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031654 (3-Aminobutanoic acid)

  Mrv1652307171819252D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031654 (3-Aminobutanoic acid)

HMDB0031654
     RDKit          3D
3-Aminobutanoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7708   -0.6476   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.1787    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.3735   -0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.6831    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.0259    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -0.0213    1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    0.5639   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -0.6132   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.6875    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.1601    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.4333    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.1557   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    1.6279   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.9779   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.6487    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.1322   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0031654 (3-Aminobutanoic acid)

  Mrv1652307171819252D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031654

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)

> <INCHI_KEY>
OQEBBZSWEGYTPG-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.433439501764727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminobutanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.7571084688607854

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.217342728839293

> <JCHEM_PKA_STRONGEST_BASIC>
10.528937259107988

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
25.1216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031654 (3-Aminobutanoic acid)

HMDB0031654
     RDKit          3D
3-Aminobutanoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7708   -0.6476   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.1787    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.3735   -0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.6831    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.0259    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -0.0213    1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    0.5639   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -0.6132   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.6875    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.1601    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.4333    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.1557   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    1.6279   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.9779   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.6487    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.1322   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0031654 (3-Aminobutanoic acid)

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.000   2.667   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    5                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031654 (3-Aminobutanoic acid)

COMPND    HMDB0031654
HETATM    1  C1  UNL     1      -1.771  -0.648  -0.179  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.587   0.179   0.326  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.549   1.374  -0.468  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.639  -0.683   0.139  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.882  -0.026   0.582  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.169  -0.021   1.799  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.688   0.564  -0.367  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.818  -0.613  -1.289  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.683  -1.687   0.143  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.697  -0.160   0.190  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.770   0.433   1.374  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.015   2.156  -0.045  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.520   1.628  -0.710  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.761  -0.978  -0.919  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.470  -1.649   0.698  1.00  0.00           H  
HETATM   16  H9  UNL     1       2.800   0.132  -1.274  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13
CONECT    4    5   14   15
CONECT    5    6    6    7
CONECT    7   16
END
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SMILES for HMDB0031654 (3-Aminobutanoic acid)

CC(N)CC(O)=O
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INCHI for HMDB0031654 (3-Aminobutanoic acid)

InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
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Synonyms
Chemical FormulaC4H9NO2
Average Molecular Weight103.1198
Monoisotopic Molecular Weight103.063328537
IUPAC Name3-aminobutanoic acid
Traditional Name3-aminobutyric acid
CAS Registry Number541-48-0
SMILES
CC(N)CC(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChI KeyOQEBBZSWEGYTPG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point193.0 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008314
KNApSAcK IDC00054035
Chemspider ID10469
KEGG Compound IDNot Available
BioCyc IDCPD-4748
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10932
PDB IDNot Available
ChEBI ID37081
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.. .