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Showing NP-Card for N5-formyl-N5-hydroxy-L-ornithine (NP0334373)

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Record Information
Version2.0
Created at2024-09-09 23:23:03 UTC
Updated at2024-09-09 23:23:03 UTC
NP-MRD IDNP0334373
Secondary Accession NumbersNone
Natural Product Identification
Common NameN5-formyl-N5-hydroxy-L-ornithine
DescriptionN5-formyl-n5-hydroxy-l-ornithine is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. N5-formyl-n5-hydroxy-l-ornithine is soluble (in water) and a moderately acidic compound (based on its pKa). N5-formyl-n5-hydroxy-l-ornithine can be found in a number of food items such as chinese chives, european chestnut, okra, and mung bean, which makes n5-formyl-n5-hydroxy-l-ornithine a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)


  Mrv0541 05041403552D          

 13 12  0  0  1  0            999 V2000
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
  5 13  1  1  0  0  0
M  END
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3D MOL for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)

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3D SDF for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)

  Mrv0541 05041403552D          

 13 12  0  0  1  0            999 V2000
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
  5 13  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](N)(CCCN(O)C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
KORLZEIJSHHTDW-YFKPBYRVSA-N

> <FORMULA>
C6H12N2O4

> <MOLECULAR_WEIGHT>
176.1705

> <EXACT_MASS>
176.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.743442053966167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-3.6508647776336427

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.43297887502933

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0470357880346883

> <JCHEM_PKA_STRONGEST_BASIC>
9.30376888396684

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
39.9264

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)
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PDB for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    8                                                       
CONECT    4    8    9                                                       
CONECT    5    2    6    7   13                                             
CONECT    6    5   10   11                                                  
CONECT    7    5                                                            
CONECT    8    3    4   12                                                  
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)
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SMILES for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)
[H][C@](N)(CCCN(O)C=O)C(O)=O
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INCHI for NP0334373 (N5-formyl-N5-hydroxy-L-ornithine)
InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1
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SynonymsNot Available
Chemical FormulaC6H12N2O4
Average Mass176.1705 Da
Monoisotopic Mass176.07971 Da
IUPAC Name(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid
Traditional Name(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCCN(O)C=O)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1
InChI KeyKORLZEIJSHHTDW-YFKPBYRVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Fatty acid
    • 

  • Hydroxamic acid
    • 

  • Amino acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.8ALOGPS
logP-3.7ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.86 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.93 m³·mol⁻¹ChemAxon
Polarizability16.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031047  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45479225  
PDB IDFHO  
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available