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Showing NP-Card for (5e)-7-hydroxy-6-methylhept-5-en-2-one (NP0222488)

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Record Information
Version2.0
Created at2022-09-06 00:20:36 UTC
Updated at2022-09-06 00:20:36 UTC
NP-MRD IDNP0222488
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5e)-7-hydroxy-6-methylhept-5-en-2-one
DescriptionE-2-methyl-2-hepten-6-one-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (5e)-7-hydroxy-6-methylhept-5-en-2-one is found in Chrysothamnus viscidiflorus. Based on a literature review very few articles have been published on e-2-methyl-2-hepten-6-one-1-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-one)


  Mrv1652309062202202D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-one)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.9485    0.2294   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.1935    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.1575    1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6404   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    0.4851   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.0371   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.0856    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.6177    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.3803   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -0.8471   -1.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    0.9456    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6415   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.7395   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.4362    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -1.0040   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    1.2590   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    0.9720    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.3668   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.1308    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.6041    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.7622    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.1571    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    0.4891   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.8255   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-one)


  Mrv1652309062202202D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC\C=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-7(6-9)4-3-5-8(2)10/h4,9H,3,5-6H2,1-2H3/b7-4+

> <INCHI_KEY>
ADYUMOXBWMFCHT-QPJJXVBHSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.198

> <EXACT_MASS>
142.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45899347417231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-7-hydroxy-6-methylhept-5-en-2-one

> <JCHEM_LOGP>
0.7411901086666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.599254147583316

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.643535105030956

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797070307194394

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.798

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-hydroxy-6-methylhept-5-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-one)

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PDB for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-one)
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SMILES for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-one)
CC(=O)CC\C=C(/C)CO
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INCHI for NP0222488 ((5e)-7-hydroxy-6-methylhept-5-en-2-one)
InChI=1S/C8H14O2/c1-7(6-9)4-3-5-8(2)10/h4,9H,3,5-6H2,1-2H3/b7-4+
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H14O2
Average Mass142.1980 Da
Monoisotopic Mass142.09938 Da
IUPAC Name(5E)-7-hydroxy-6-methylhept-5-en-2-one
Traditional Name(5E)-7-hydroxy-6-methylhept-5-en-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)CC\C=C(/C)CO
InChI Identifier
InChI=1S/C8H14O2/c1-7(6-9)4-3-5-8(2)10/h4,9H,3,5-6H2,1-2H3/b7-4+
InChI KeyADYUMOXBWMFCHT-QPJJXVBHSA-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
Chrysothamnus viscidiflorusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP0.74ChemAxon
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.8 m³·mol⁻¹ChemAxon
Polarizability16.46 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 ID9139829  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10964618  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]