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Showing metabocard for Amino (2S)-2-amino-4-methylpentanoate (HMDB0257947)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:06:08 UTC
Update Date2021-09-26 23:14:35 UTC
HMDB IDHMDB0257947
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmino (2S)-2-amino-4-methylpentanoate
DescriptionAmino (2S)-2-amino-4-methylpentanoate belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Amino (2S)-2-amino-4-methylpentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amino (2s)-2-amino-4-methylpentanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amino (2S)-2-amino-4-methylpentanoate 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 HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

  Mrv1652309112121062D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

HMDB0257947
     RDKit          3D
Amino (2S)-2-amino-4-methylpentanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.1629   -0.3765   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.4880   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.4106    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    0.8962   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.9819    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    2.3810    1.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.5008    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    1.2782    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7968   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.1748   -0.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.0505   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    0.6520   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -0.6476   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.9559   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -2.1175    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -2.0502    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -0.8734    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    1.5912   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.3170    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.4597    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    2.9106    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    2.4731    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.8219   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.6780    0.2220 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

  Mrv1652309112121062D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257947

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)10-8/h4-5H,3,7-8H2,1-2H3

> <INCHI_KEY>
PVTLMCWEBPLDDB-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.19

> <EXACT_MASS>
146.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.797363092747604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
amino 2-amino-4-methylpentanoate

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.3011411390000001

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.043007245274547

> <JCHEM_POLAR_SURFACE_AREA>
78.34

> <JCHEM_REFRACTIVITY>
38.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amino 2-amino-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

HMDB0257947
     RDKit          3D
Amino (2S)-2-amino-4-methylpentanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.1629   -0.3765   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.4880   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.4106    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    0.8962   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.9819    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    2.3810    1.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.5008    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    1.2782    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7968   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.1748   -0.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.0505   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    0.6520   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -0.6476   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.9559   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -2.1175    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -2.0502    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -0.8734    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    1.5912   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.3170    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.4597    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    2.9106    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    2.4731    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.8219   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.6780    0.2220 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       7.287   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

COMPND    HMDB0257947
HETATM    1  C1  UNL     1      -2.163  -0.376  -1.473  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.006  -0.488  -0.475  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.445  -1.411   0.611  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.692   0.896  -0.003  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.426   0.982   0.992  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.621   2.381   1.363  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.709   0.501   0.434  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.712   1.278   0.332  1.00  0.00           O  
HETATM    9  O2  UNL     1       1.918  -0.797  -0.010  1.00  0.00           O  
HETATM   10  N2  UNL     1       3.139  -1.175  -0.517  1.00  0.00           N  
HETATM   11  H1  UNL     1      -1.997  -1.051  -2.337  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.249   0.652  -1.864  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.115  -0.648  -1.014  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.167  -0.956  -1.022  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.194  -2.117   0.206  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.609  -2.050   0.997  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.935  -0.873   1.447  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.459   1.591  -0.829  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.611   1.317   0.485  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.158   0.460   1.935  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.637   2.911   0.450  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.585   2.473   1.749  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.055  -1.822  -1.325  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.680  -1.678   0.222  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21   22
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   23   24
END
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SMILES for HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

CC(C)CC(N)C(=O)ON
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INCHI for HMDB0257947 (Amino (2S)-2-amino-4-methylpentanoate)

InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)10-8/h4-5H,3,7-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Amino (2S)-2-amino-4-methylpentanoic acidGenerator
Amino 2-amino-4-methylpentanoic acidHMDB
Chemical FormulaC6H14N2O2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.105527699
IUPAC Nameamino 2-amino-4-methylpentanoate
Traditional Nameamino 2-amino-4-methylpentanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(=O)ON
InChI Identifier
InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)10-8/h4-5H,3,7-8H2,1-2H3
InChI KeyPVTLMCWEBPLDDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentLeucine and derivatives
Alternative Parents
Substituents
  • Leucine or derivatives
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Amino (2S)-2-amino-4-methylpentanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-4f045f9502308a13c44e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amino (2S)-2-amino-4-methylpentanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID13692690
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23297545
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 ]