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Showing NP-Card for (3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one (NP0173022)

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Record Information
Version2.0
Created at2022-09-03 10:05:13 UTC
Updated at2022-09-03 10:05:13 UTC
NP-MRD IDNP0173022
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one
DescriptionNot Available
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)


  Mrv1652309032212052D          

 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    1.4289    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6734    0.7911   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.4414   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.1383   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.9151   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.2576   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.9180    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.7522   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.0891    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -0.5425    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.1022    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    1.7040   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.9538   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.7892    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.8352   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.9058    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.6538   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254   -1.5241    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.9853    0.4901 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)


  Mrv1652309032212052D          

 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    1.4289    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173022

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3,8-10H,1H3/b5-2-

> <INCHI_KEY>
CCJDHGRMLFOVNS-DJWKRKHSSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.126

> <EXACT_MASS>
144.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.32779229928456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-4,6,6-trihydroxyhexa-3,5-dien-2-one

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
0.40661068599999983

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.832572670011082

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4556035451026577

> <JCHEM_PKA_STRONGEST_BASIC>
-5.50794996967812

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
46.309599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4,6,6-trihydroxyhexa-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)

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PDB for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.770   1.334   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)
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SMILES for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)
CC(=O)\C=C(/O)C=C(O)O
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INCHI for NP0173022 ((3z)-4,6,6-trihydroxyhexa-3,5-dien-2-one)
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3,8-10H,1H3/b5-2-
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H8O4
Average Mass144.1260 Da
Monoisotopic Mass144.04226 Da
IUPAC Name(3Z)-4,6,6-trihydroxyhexa-3,5-dien-2-one
Traditional Name(3Z)-4,6,6-trihydroxyhexa-3,5-dien-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)\C=C(/O)C=C(O)O
InChI Identifier
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3,8-10H,1H3/b5-2-
InChI KeyCCJDHGRMLFOVNS-DJWKRKHSSA-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 OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-0.66ALOGPS
logP0.41ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.46ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.31 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]