Hmdb loader

Showing metabocard for Difluoromethyl (2R)-2,5-diaminopentanoate (HMDB0258025)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:12:01 UTC
Update Date2021-09-26 23:14:41 UTC
HMDB IDHMDB0258025
Secondary Accession NumbersNone
Metabolite Identification
Common NameDifluoromethyl (2R)-2,5-diaminopentanoate
DescriptionDifluoromethyl (2R)-2,5-diaminopentanoate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on Difluoromethyl (2R)-2,5-diaminopentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Difluoromethyl (2r)-2,5-diaminopentanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Difluoromethyl (2R)-2,5-diaminopentanoate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

  Mrv1652309112121122D          

 12 11  0  0  0  0            999 V2000
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

HMDB0258025
     RDKit          3D
Difluoromethyl (2R)-2,5-diaminopentanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.1026   -0.1650   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.5186   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.6654   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    1.4309   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    0.6591    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -0.4646    1.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    0.2626    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.1495   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.0232    0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -1.4442   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.9035    0.6787 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -2.4555   -1.2559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    0.4287    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.1813   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.3490   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.9097   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.4137   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    1.3728   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    2.2433   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    1.9691    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.3751    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.1503    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -0.1622    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -0.6058   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

  Mrv1652309112121122D          

 12 11  0  0  0  0            999 V2000
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258025

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCC(N)C(=O)OC(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H12F2N2O2/c7-6(8)12-5(11)4(10)2-1-3-9/h4,6H,1-3,9-10H2

> <INCHI_KEY>
OFMDOZGQMCCSKT-UHFFFAOYSA-N

> <FORMULA>
C6H12F2N2O2

> <MOLECULAR_WEIGHT>
182.171

> <EXACT_MASS>
182.08668396

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.27740059410799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
difluoromethyl 2,5-diaminopentanoate

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.08252836833333316

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.203980875460632

> <JCHEM_POLAR_SURFACE_AREA>
78.34

> <JCHEM_REFRACTIVITY>
37.9865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difluoromethyl 2,5-diaminopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

HMDB0258025
     RDKit          3D
Difluoromethyl (2R)-2,5-diaminopentanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.1026   -0.1650   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.5186   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.6654   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    1.4309   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    0.6591    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -0.4646    1.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    0.2626    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.1495   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.0232    0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -1.4442   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.9035    0.6787 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -2.4555   -1.2559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    0.4287    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.1813   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.3490   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.9097   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.4137   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    1.3728   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    2.2433   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    1.9691    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.3751    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.1503    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -0.1622    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -0.6058   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

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      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       5.596   4.771   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       6.930   2.461   0.000  0.00  0.00           F+0
HETATM   10  N   UNK     0      10.931   6.311   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
CONECT   11    1   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

COMPND    HMDB0258025
HETATM    1  N1  UNL     1      -3.103  -0.165  -0.044  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.942  -0.519  -0.818  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.094   0.665  -1.175  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.554   1.431  -0.024  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.325   0.659   0.905  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.279  -0.465   1.532  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.598   0.263   0.253  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.249   1.150  -0.343  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.081  -1.023   0.280  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.272  -1.444  -0.318  1.00  0.00           C  
HETATM   11  F1  UNL     1       4.112  -1.904   0.679  1.00  0.00           F  
HETATM   12  F2  UNL     1       3.028  -2.455  -1.256  1.00  0.00           F  
HETATM   13  H1  UNL     1      -2.881   0.429   0.767  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.888   0.181  -0.624  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.415  -1.349  -0.354  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.345  -0.910  -1.800  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.286   0.414  -1.862  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.769   1.373  -1.742  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.098   2.243  -0.465  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.369   1.969   0.481  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.621   1.375   1.726  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.479  -1.150   1.802  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.745  -0.162   2.421  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.807  -0.606  -0.835  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    7   21
CONECT    6   22   23
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   12   24
END
Download

SMILES for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

NCCCC(N)C(=O)OC(F)F
Download

INCHI for HMDB0258025 (Difluoromethyl (2R)-2,5-diaminopentanoate)

InChI=1S/C6H12F2N2O2/c7-6(8)12-5(11)4(10)2-1-3-9/h4,6H,1-3,9-10H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Difluoromethyl (2R)-2,5-diaminopentanoic acidGenerator
Difluoromethyl 2,5-diaminopentanoic acidHMDB
Chemical FormulaC6H12F2N2O2
Average Molecular Weight182.171
Monoisotopic Molecular Weight182.08668396
IUPAC Namedifluoromethyl 2,5-diaminopentanoate
Traditional Namedifluoromethyl 2,5-diaminopentanoate
CAS Registry NumberNot Available
SMILES
NCCCC(N)C(=O)OC(F)F
InChI Identifier
InChI=1S/C6H12F2N2O2/c7-6(8)12-5(11)4(10)2-1-3-9/h4,6H,1-3,9-10H2
InChI KeyOFMDOZGQMCCSKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester 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 esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Alkyl fluoride
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Alkyl halide
  • 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 - Difluoromethyl (2R)-2,5-diaminopentanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-9000000000-1a85a39bd213cfc7b6032021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Difluoromethyl (2R)-2,5-diaminopentanoate 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 ID14212175
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14748842
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 ]