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Showing metabocard for DL-Allylglycine (HMDB0251510)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:52:19 UTC
Update Date2021-09-26 23:03:32 UTC
HMDB IDHMDB0251510
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Allylglycine
Description2-aminopent-4-enoic acid 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). Based on a literature review very few articles have been published on 2-aminopent-4-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-allylglycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Allylglycine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251510 (DL-Allylglycine)

  Mrv1533004161513302D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0251510 (DL-Allylglycine)

HMDB0253866
     RDKit          3D
L-Allylglycine
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8533    0.3631    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.8160    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.0165   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -0.2477    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.9008    0.7717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.1034   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.1971   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.7181   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.9983    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -0.6217   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    1.7989    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    0.4548   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.9733   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.8202    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    1.7080    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.9466    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -1.3217   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  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
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0251510 (DL-Allylglycine)

  Mrv1533004161513302D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251510

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)

> <INCHI_KEY>
WNNNWFKQCKFSDK-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.132

> <EXACT_MASS>
115.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.598318107898516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopent-4-enoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.1774925107947354

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6015376081708346

> <JCHEM_PKA_STRONGEST_BASIC>
9.48234151834067

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
29.666400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251510 (DL-Allylglycine)

HMDB0253866
     RDKit          3D
L-Allylglycine
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8533    0.3631    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.8160    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.0165   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -0.2477    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.9008    0.7717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.1034   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.1971   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.7181   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.9983    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -0.6217   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    1.7989    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    0.4548   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.9733   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.8202    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    1.7080    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.9466    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -1.3217   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  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
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0251510 (DL-Allylglycine)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0251510 (DL-Allylglycine)

COMPND    HMDB0251510
HETATM    1  C1  UNL     1       2.011   1.548   0.339  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.410   0.623   1.063  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.889  -0.612   0.439  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.609  -0.740   0.652  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.147  -1.921   0.063  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.316   0.457   0.127  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.950   1.582   0.556  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.325   0.317  -0.790  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.394   2.444   0.768  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.124   1.400  -0.727  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.304   0.779   2.122  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.142  -0.700  -0.625  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.334  -1.525   0.932  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.759  -0.765   1.757  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.547  -2.220  -0.755  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.090  -1.730  -0.362  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.864   1.062  -1.167  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5    6   14
CONECT    5   15   16
CONECT    6    7    7    8
CONECT    8   17
END
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SMILES for HMDB0251510 (DL-Allylglycine)

NC(CC=C)C(O)=O
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INCHI for HMDB0251510 (DL-Allylglycine)

InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminopent-4-enoateGenerator
2-amino-4-Pentenoic acidMeSH
AllylglycineMeSH
Chemical FormulaC5H9NO2
Average Molecular Weight115.132
Monoisotopic Molecular Weight115.063328534
IUPAC Name2-aminopent-4-enoic acid
Traditional Nameallylglycine
CAS Registry NumberNot Available
SMILES
NC(CC=C)C(O)=O
InChI Identifier
InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)
InChI KeyWNNNWFKQCKFSDK-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
  • Unsaturated fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]