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Showing NP-Card for 2-hydroxy-1-phenylpentan-3-one (NP0194263)

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Record Information
Version2.0
Created at2022-09-04 11:53:38 UTC
Updated at2022-09-04 11:53:39 UTC
NP-MRD IDNP0194263
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hydroxy-1-phenylpentan-3-one
Description2-Hydroxy-1-phenyl-3-pentanone belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-hydroxy-1-phenylpentan-3-one is found in Thermosporothrix hazakensis. Based on a literature review very few articles have been published on 2-hydroxy-1-phenyl-3-pentanone.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0194263 (2-hydroxy-1-phenylpentan-3-one)


  Mrv1652309042213532D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for NP0194263 (2-hydroxy-1-phenylpentan-3-one)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.3577    0.5137   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.4818   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.5598    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.2968    1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -0.7408    0.1763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1839   -1.7660    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    0.5371    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.3237    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.6243   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.4295   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.0708   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -0.3740    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.1756    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    0.1596   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    1.5599    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -0.0813    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    1.4815   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.2646   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -1.0023   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   -2.6368    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    1.3515   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.6777    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    1.0175   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    0.6746   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.2097   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -0.7658    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.4174    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  6
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for NP0194263 (2-hydroxy-1-phenylpentan-3-one)


  Mrv1652309042213532D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C(O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h3-7,11,13H,2,8H2,1H3

> <INCHI_KEY>
BLINVGVCILRBBV-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.844505068304706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-phenylpentan-3-one

> <JCHEM_LOGP>
2.2146582193333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.34311946634866

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.31961682635665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5337921694946344

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-phenylpentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0194263 (2-hydroxy-1-phenylpentan-3-one)

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PDB for NP0194263 (2-hydroxy-1-phenylpentan-3-one)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0194263 (2-hydroxy-1-phenylpentan-3-one)
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SMILES for NP0194263 (2-hydroxy-1-phenylpentan-3-one)
CCC(=O)C(O)CC1=CC=CC=C1
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INCHI for NP0194263 (2-hydroxy-1-phenylpentan-3-one)
InChI=1S/C11H14O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h3-7,11,13H,2,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14O2
Average Mass178.2310 Da
Monoisotopic Mass178.09938 Da
IUPAC Name2-hydroxy-1-phenylpentan-3-one
Traditional Name2-hydroxy-1-phenylpentan-3-one
CAS Registry NumberNot Available
SMILES
CCC(=O)C(O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h3-7,11,13H,2,8H2,1H3
InChI KeyBLINVGVCILRBBV-UHFFFAOYSA-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
Thermosporothrix hazakensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.21ChemAxon
pKa (Strongest Acidic)13.32ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.64 m³·mol⁻¹ChemAxon
Polarizability19.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21418192  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13541726  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]