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Showing metabocard for L-alaninamide (HMDB0253863)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:45:32 UTC
Update Date2021-09-26 23:07:23 UTC
HMDB IDHMDB0253863
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-alaninamide
DescriptionL-alaninamide belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on L-alaninamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-alaninamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-alaninamide 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 HMDB0253863 (L-alaninamide)

  Mrv1652309112114452D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for HMDB0253863 (L-alaninamide)

HMDB0253863
     RDKit          3D
L-alaninamide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4006    0.3761   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -0.5060   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.4163    1.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.1789   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    0.1860    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.2325   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -0.2047   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.9838    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.0592   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.5584   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.4680    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.5947    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.5518    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.1703    0.4565 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
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0253863 (L-alaninamide)

  Mrv1652309112114452D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253863

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)

> <INCHI_KEY>
HQMLIDZJXVVKCW-UHFFFAOYSA-N

> <FORMULA>
C3H8N2O

> <MOLECULAR_WEIGHT>
88.11

> <EXACT_MASS>
88.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.912940841527575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopropanamide

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-1.3856539283333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.469738831068632

> <JCHEM_PKA_STRONGEST_BASIC>
8.395648414661322

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
22.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopropanamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253863 (L-alaninamide)

HMDB0253863
     RDKit          3D
L-alaninamide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4006    0.3761   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -0.5060   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.4163    1.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.1789   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    0.1860    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.2325   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -0.2047   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.9838    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.0592   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -1.5584   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.4680    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.5947    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.5518    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.1703    0.4565 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
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0253863 (L-alaninamide)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   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  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0253863 (L-alaninamide)

COMPND    HMDB0253863
HETATM    1  C1  UNL     1      -1.401   0.376  -0.713  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.352  -0.506  -0.086  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.478  -0.416   1.354  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.009  -0.179  -0.549  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.096   0.186   0.285  1.00  0.00           N  
HETATM    6  O1  UNL     1       1.205  -0.233  -1.789  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.148  -0.205  -1.278  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.952   0.984   0.027  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.885   1.059  -1.430  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.562  -1.558  -0.369  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.106   0.468   1.736  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.479  -0.595   1.577  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.651  -0.552   0.777  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.401   1.170   0.456  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12
CONECT    4    5    6    6
CONECT    5   13   14
END
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SMILES for HMDB0253863 (L-alaninamide)

CC(N)C(N)=O
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INCHI for HMDB0253863 (L-alaninamide)

InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)
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Synonyms
ValueSource
2-AminopropanimidateHMDB
Chemical FormulaC3H8N2O
Average Molecular Weight88.11
Monoisotopic Molecular Weight88.063662886
IUPAC Name2-aminopropanamide
Traditional Name2-aminopropanamide
CAS Registry NumberNot Available
SMILES
CC(N)C(N)=O
InChI Identifier
InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)
InChI KeyHQMLIDZJXVVKCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen 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 ID310997
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiostrepton
METLIN IDNot Available
PubChem Compound350287
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 ]