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Showing NP-Card for n,n-dihydroxy-l-isoleucine (NP0235633)

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Record Information
Version2.0
Created at2022-09-06 18:20:01 UTC
Updated at2022-09-06 18:20:01 UTC
NP-MRD IDNP0235633
Secondary Accession NumbersNone
Natural Product Identification
Common Namen,n-dihydroxy-l-isoleucine
DescriptionN,N-dihydroxy-L-isoleucine belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N,N-dihydroxy-L-isoleucine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. n,n-dihydroxy-l-isoleucine is found in Apis cerana. Based on a literature review very few articles have been published on N,N-dihydroxy-L-isoleucine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0235633 (n,n-dihydroxy-l-isoleucine)


  Mrv1652309062220202D          

 11 10  0  0  1  0            999 V2000
    0.5230    0.5230    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
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   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
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0235633 (n,n-dihydroxy-l-isoleucine)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.8099    0.6086    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.8214   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -0.2815    0.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0020   -1.6342   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    0.0885   -0.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8715   -0.9028   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -2.0971   -0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.5619    0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    1.3520    0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.2108    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.7411   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.1823    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.6067    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -0.0614   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    1.7568    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    1.0242   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.2956    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -2.4145    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -1.9274   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.7102   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    0.2732   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -0.9594   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    0.2817    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.8988    0.2437 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
  3  5  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  1
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  6
 10 23  1  0
 11 24  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0235633 (n,n-dihydroxy-l-isoleucine)


  Mrv1652309062220202D          

 11 10  0  0  1  0            999 V2000
    0.5230    0.5230    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
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   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
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235633

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

> <INCHI_KEY>
SCCQCCCXSLYFHJ-WHFBIAKZSA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.173

> <EXACT_MASS>
163.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.950710279758102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(dihydroxyamino)-3-methylpentanoic acid

> <JCHEM_LOGP>
0.13283933166666695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.073926738412073

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.095419615273565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6661787607580854

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
38.0019

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dihydroxy-L-isoleucine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0235633 (n,n-dihydroxy-l-isoleucine)

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PDB for NP0235633 (n,n-dihydroxy-l-isoleucine)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   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       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310  -4.414   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+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                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   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 NP0235633 (n,n-dihydroxy-l-isoleucine)
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SMILES for NP0235633 (n,n-dihydroxy-l-isoleucine)
CC[C@H](C)[C@H](N(O)O)C(O)=O
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INCHI for NP0235633 (n,n-dihydroxy-l-isoleucine)
InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H13NO4
Average Mass163.1730 Da
Monoisotopic Mass163.08446 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](N(O)O)C(O)=O
InChI Identifier
InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChI KeySCCQCCCXSLYFHJ-WHFBIAKZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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 ParentIsoleucine and derivatives  
Alternative Parents
Substituents
  • Isoleucine or derivatives
    • 

  • N-hydroxyl-alpha-amino acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • N-organohydroxylamine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26332133  
KEGG Compound IDC20311  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49852350  
PDB IDNot Available
ChEBI ID61132  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]