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Showing metabocard for Amino leucine (HMDB0248307)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:34:21 UTC
Update Date2021-09-26 22:58:31 UTC
HMDB IDHMDB0248307
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmino leucine
DescriptionAmino leucine 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 a significant number of articles have been published on Amino leucine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amino leucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amino leucine 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 HMDB0248307 (Amino leucine)

  Mrv1652309112103342D          

 10  9  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0248307 (Amino leucine)

HMDB0248307
     RDKit          3D
Amino leucine
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.0140    1.0299    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.3238    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -0.8155   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.5665    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.1006   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -0.4444    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.8217    0.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.5406   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    2.0541    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    2.4222   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    1.4918   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    1.6780    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.9220    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.0258    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.9147   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.3738   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -0.4350   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -1.6839    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.4750    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -0.2472   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.0192   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -2.2206   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.1856    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    3.2751   -1.2720 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
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 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
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0248307 (Amino leucine)

  Mrv1652309112103342D          

 10  9  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248307

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
KGMROVDTWHJSIM-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.19

> <EXACT_MASS>
146.105527699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.564696975964262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydrazinyl-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-0.7552254391358837

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.586845117110757

> <JCHEM_PKA_STRONGEST_BASIC>
5.762197149098106

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
49.147800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydrazinyl-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248307 (Amino leucine)

HMDB0248307
     RDKit          3D
Amino leucine
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.0140    1.0299    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.3238    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -0.8155   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.5665    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.1006   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -0.4444    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.8217    0.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.5406   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    2.0541    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    2.4222   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    1.4918   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    1.6780    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.9220    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.0258    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.9147   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.3738   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -0.4350   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -1.6839    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.4750    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -0.2472   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.0192   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -2.2206   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.1856    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    3.2751   -1.2720 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
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 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
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0248307 (Amino leucine)

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       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310  -4.414   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.311  -2.104   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    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0248307 (Amino leucine)

COMPND    HMDB0248307
HETATM    1  C1  UNL     1      -2.014   1.030   0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.451  -0.324   0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.836  -0.816  -1.275  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.042  -0.566   0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.045   0.101  -0.298  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.283  -0.444   0.351  1.00  0.00           N  
HETATM    7  N2  UNL     1       2.298  -1.822   0.255  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.180   1.541  -0.228  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.143   2.054   0.422  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.276   2.422  -0.861  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.238   1.492  -0.690  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.489   1.678   1.009  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.048   0.922   0.756  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.053  -1.026   0.799  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.790  -1.915  -1.261  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.172  -0.374  -2.037  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.866  -0.435  -1.442  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.130  -1.684   0.279  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.198  -0.475   1.549  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.125  -0.247  -1.363  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.109   0.019  -0.074  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.694  -2.221  -0.603  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.857  -2.186   1.060  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.664   3.275  -1.272  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    8   20
CONECT    6    7   21
CONECT    7   22   23
CONECT    8    9    9   10
CONECT   10   24
END
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SMILES for HMDB0248307 (Amino leucine)

CC(C)CC(NN)C(O)=O
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INCHI for HMDB0248307 (Amino leucine)

InChI=1S/C6H14N2O2/c1-4(2)3-5(8-7)6(9)10/h4-5,8H,3,7H2,1-2H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H14N2O2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.105527699
IUPAC Name2-hydrazinyl-4-methylpentanoic acid
Traditional Name2-hydrazinyl-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(NN)C(O)=O
InChI Identifier
InChI=1S/C6H14N2O2/c1-4(2)3-5(8-7)6(9)10/h4-5,8H,3,7H2,1-2H3,(H,9,10)
InChI KeyKGMROVDTWHJSIM-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
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkylhydrazine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrazine derivative
  • Organic oxygen compound
  • Carbonyl group
  • 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 ID222046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound253356
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 ]