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Showing NP-Card for (2s)-2-hydroxyhexan-3-one (NP0227298)

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Record Information
Version2.0
Created at2022-09-06 06:34:59 UTC
Updated at2022-09-06 06:34:59 UTC
NP-MRD IDNP0227298
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-hydroxyhexan-3-one
Description2S-hydroxyhexan-3-one belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Thus, 2S-hydroxyhexan-3-one is considered to be an oxygenated hydrocarbon. (2s)-2-hydroxyhexan-3-one is found in Corynebacterium glutamicum. Based on a literature review very few articles have been published on 2s-hydroxyhexan-3-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0227298 ((2s)-2-hydroxyhexan-3-one)


  Mrv1652309062208342D          

  8  7  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  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
  6  8  1  6  0  0  0
M  END
Download

3D MOL for NP0227298 ((2s)-2-hydroxyhexan-3-one)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0954    0.3969    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.3464   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.1494    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.6572   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -1.5529   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.4302    0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7724    0.0044   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    0.6129    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.8609    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -0.2304    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    1.2072   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.2149   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -1.4474   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.0410    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.2271    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.3706    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    0.3437   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.8497   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    0.8700   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.4681    0.5910 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
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  1
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
Download

3D SDF for NP0227298 ((2s)-2-hydroxyhexan-3-one)


  Mrv1652309062208342D          

  8  7  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  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
  6  8  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0227298

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

> <INCHI_KEY>
ZWBUSAWJHMPOEJ-YFKPBYRVSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.16

> <EXACT_MASS>
116.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.986841918117038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxyhexan-3-one

> <JCHEM_LOGP>
1.0029005166666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.05456326136872

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.715147715358682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3607908009550993

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.6188

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxyhexan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0227298 ((2s)-2-hydroxyhexan-3-one)

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PDB for NP0227298 ((2s)-2-hydroxyhexan-3-one)
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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0227298 ((2s)-2-hydroxyhexan-3-one)
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SMILES for NP0227298 ((2s)-2-hydroxyhexan-3-one)
CCCC(=O)[C@H](C)O
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INCHI for NP0227298 ((2s)-2-hydroxyhexan-3-one)
InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H12O2
Average Mass116.1600 Da
Monoisotopic Mass116.08373 Da
IUPAC Name(2S)-2-hydroxyhexan-3-one
Traditional Name(2S)-2-hydroxyhexan-3-one
CAS Registry NumberNot Available
SMILES
CCCC(=O)[C@H](C)O
InChI Identifier
InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChI KeyZWBUSAWJHMPOEJ-YFKPBYRVSA-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
Corynebacterium glutamicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentMonosaccharides  
Alternative Parents
Substituents
  • Monosaccharide
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP1ChemAxon
pKa (Strongest Acidic)13.72ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.62 m³·mol⁻¹ChemAxon
Polarizability12.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9248537  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11073388  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]