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Showing metabocard for hydroxyasparagine (HMDB0341329)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:27:17 UTC
Update Date2022-09-22 18:34:48 UTC
HMDB IDHMDB0341329
Secondary Accession NumbersNone
Metabolite Identification
Common Namehydroxyasparagine
Descriptionhydroxyasparagine 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 hydroxyasparagine.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341329 (hydroxyasparagine)

  Mrv1652309092223052D          

 11 10  0  0  1  0            999 V2000
    1.2375   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  2  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
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   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
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
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3D MOL for HMDB0341329 (hydroxyasparagine)

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3D SDF for HMDB0341329 (hydroxyasparagine)
  Mrv1652309092223052D          

 11 10  0  0  1  0            999 V2000
    1.2375   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  2  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
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   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
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341329

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CC(O)=N)(NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O4/c5-3(7)1-2(6-10)4(8)9/h2,6,10H,1H2,(H2,5,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
KGWIPRBCZYRDNO-REOHCLBHSA-N

> <FORMULA>
C4H8N2O4

> <MOLECULAR_WEIGHT>
148.118

> <EXACT_MASS>
148.048406746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.816646838373346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hydroxyamino)-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_LOGP>
-4.273700401092965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.330590531891874

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3573272748417287

> <JCHEM_PKA_STRONGEST_BASIC>
12.68603408848003

> <JCHEM_POLAR_SURFACE_AREA>
113.64000000000001

> <JCHEM_REFRACTIVITY>
51.5489

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(hydroxyamino)-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341329 (hydroxyasparagine)
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PDB for HMDB0341329 (hydroxyasparagine)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       2.310  -2.874   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.644  -2.104   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  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.976   0.976   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.644   0.976   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       3.644  -3.644   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7    9                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for HMDB0341329 (hydroxyasparagine)
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SMILES for HMDB0341329 (hydroxyasparagine)
[H][C@@](CC(O)=N)(NO)C(O)=O
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INCHI for HMDB0341329 (hydroxyasparagine)
InChI=1S/C4H8N2O4/c5-3(7)1-2(6-10)4(8)9/h2,6,10H,1H2,(H2,5,7)(H,8,9)/t2-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H8N2O4
Average Molecular Weight148.118
Monoisotopic Molecular Weight148.048406746
IUPAC Name(2S)-2-(hydroxyamino)-3-(C-hydroxycarbonimidoyl)propanoic acid
Traditional Name(2S)-2-(hydroxyamino)-3-(C-hydroxycarbonimidoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CC(O)=N)(NO)C(O)=O
InChI Identifier
InChI=1S/C4H8N2O4/c5-3(7)1-2(6-10)4(8)9/h2,6,10H,1H2,(H2,5,7)(H,8,9)/t2-/m0/s1
InChI KeyKGWIPRBCZYRDNO-REOHCLBHSA-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
    • 

  • N-hydroxyl-alpha-amino acid
    • 

  • Fatty amide
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • N-organohydroxylamine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
PropertyValueSource
logP-4.3ChemAxon
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)12.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area113.64 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.55 m³·mol⁻¹ChemAxon
Polarizability12.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18664135  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Hydroxyasparagine  
METLIN IDNot Available
PubChem Compound18645657  
PDB IDNot Available
ChEBI ID165864  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]