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Showing metabocard for beta-Aspartylhydroxamate (HMDB0249105)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:35:41 UTC
Update Date2021-09-26 22:59:44 UTC
HMDB IDHMDB0249105
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Aspartylhydroxamate
Descriptionbeta-Aspartylhydroxamate, also known as b-aspartylhydroxamic acid or aspartate-beta-hydroxamate, belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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 beta-Aspartylhydroxamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-aspartylhydroxamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Aspartylhydroxamate 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 HMDB0249105 (beta-Aspartylhydroxamate)

  Mrv1652309112105352D          

 10  9  0  0  0  0            999 V2000
    3.9039    1.4289    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0249105 (beta-Aspartylhydroxamate)

HMDB0249105
     RDKit          3D
beta-Aspartylhydroxamate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.0672   -0.9151    1.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.7304    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.2608   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.0065    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.0026    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.8620   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.6368    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -0.3853   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.2890    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.1456   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.8653    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.2598    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.7290   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.3612   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.2691    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.7280   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.4504    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.7471   -1.8923 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  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0249105 (beta-Aspartylhydroxamate)

  Mrv1652309112105352D          

 10  9  0  0  0  0            999 V2000
    3.9039    1.4289    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249105

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(=O)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
ZBYVTTSIVDYQSO-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O4

> <MOLECULAR_WEIGHT>
148.118

> <EXACT_MASS>
148.048406746

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.727212461768662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(hydroxycarbamoyl)propanoic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-4.290553722492108

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.972104612926445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.772789509646313

> <JCHEM_PKA_STRONGEST_BASIC>
8.053615238851105

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
30.119500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(hydroxycarbamoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249105 (beta-Aspartylhydroxamate)

HMDB0249105
     RDKit          3D
beta-Aspartylhydroxamate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.0672   -0.9151    1.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.7304    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.2608   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.0065    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.0026    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.8620   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.6368    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -0.3853   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.2890    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.1456   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.8653    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.2598    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.7290   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.3612   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.2691    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.7280   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.4504    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.7471   -1.8923 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  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0249105 (beta-Aspartylhydroxamate)

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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       9.955   2.667   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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 HMDB0249105 (beta-Aspartylhydroxamate)

COMPND    HMDB0249105
HETATM    1  N1  UNL     1      -1.067  -0.915   1.708  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.904  -0.730   0.317  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.106   0.261  -0.115  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.472   0.007   0.307  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.737  -1.003   0.995  1.00  0.00           O  
HETATM    6  N2  UNL     1       2.546   0.862  -0.027  1.00  0.00           N  
HETATM    7  O2  UNL     1       3.821   0.637   0.359  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.220  -0.385  -0.292  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.277  -0.289   0.385  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.360  -0.146  -1.667  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.262  -1.865   2.036  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.766  -0.260   2.124  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.625  -1.729  -0.132  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.062   0.361  -1.220  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.193   1.269   0.286  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.385   1.728  -0.605  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.356   1.450   0.346  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.812   0.747  -1.892  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7   16
CONECT    7   17
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for HMDB0249105 (beta-Aspartylhydroxamate)

NC(CC(=O)NO)C(O)=O
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INCHI for HMDB0249105 (beta-Aspartylhydroxamate)

InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
b-AspartylhydroxamateGenerator
b-Aspartylhydroxamic acidGenerator
beta-Aspartylhydroxamic acidGenerator
Β-aspartylhydroxamateGenerator
Β-aspartylhydroxamic acidGenerator
2-Amino-3-(dihydroxycarbonimidoyl)propanoateHMDB
D-Aspartic acid beta-hydroxamateHMDB
Aspartate-beta-hydroxamateHMDB
Aspartic acid beta-hydroxamateHMDB
beta-Aspartylhydroxamic acid, (D)-isomerHMDB
beta-Aspartylhydroxamic acid, (L)-isomerHMDB
Chemical FormulaC4H8N2O4
Average Molecular Weight148.118
Monoisotopic Molecular Weight148.048406746
IUPAC Name2-amino-3-(hydroxycarbamoyl)propanoic acid
Traditional Name2-amino-3-(hydroxycarbamoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(=O)NO)C(O)=O
InChI Identifier
InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)
InChI KeyZBYVTTSIVDYQSO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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 ParentAsparagine and derivatives
Alternative Parents
Substituents
  • Asparagine or derivatives
  • Alpha-amino acid
  • Fatty acid
  • Hydroxamic acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • 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 ID58765
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65274
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 ]