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Showing NP-Card for Viburtinal (NP0057622)

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Record Information
Version2.0
Created at2022-04-28 03:01:46 UTC
Updated at2022-04-28 03:01:46 UTC
NP-MRD IDNP0057622
Secondary Accession NumbersNone
Natural Product Identification
Common NameViburtinal
DescriptionViburtinal belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Viburtinal is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Viburtinal has been detected, but not quantified in, fruits. Viburtinal is found in Viburnum opulus and Viburnum tinus. This could make viburtinal a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057622 (Viburtinal)


  Mrv0541 05061308522D          

 12 13  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
Download

3D MOL for NP0057622 (Viburtinal)

     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8752    0.3539   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.3610   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -1.7322   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.3727   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.7937   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.4244    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.4704    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    0.1393    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.9991    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    1.7267    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.6366    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942    0.3111   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    1.4029   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.2553    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.1453   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -2.3352   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.3344    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.8962    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    2.6681    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.4317    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for NP0057622 (Viburtinal)


  Mrv0541 05061308522D          

 12 13  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=COC=C2C(C=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3

> <INCHI_KEY>
IHEBZQKYPSMVBZ-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.1693

> <EXACT_MASS>
160.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.52308841578132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylcyclopenta[c]pyran-7-carbaldehyde

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.328891827

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9798084655233246

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
46.646800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylcyclopenta[c]pyran-7-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0057622 (Viburtinal)

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PDB for NP0057622 (Viburtinal)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    8   11                                                       
CONECT    5    7   12                                                       
CONECT    6   10   12                                                       
CONECT    7    1    5    9                                                  
CONECT    8    2    4   10                                                  
CONECT    9    3    7   10                                                  
CONECT   10    6    8    9                                                  
CONECT   11    4                                                            
CONECT   12    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0057622 (Viburtinal)
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SMILES for NP0057622 (Viburtinal)
CC1=COC=C2C(C=O)=CC=C12
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INCHI for NP0057622 (Viburtinal)
InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3
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View in JSmol
Synonyms
ValueSource
4-Methyl-cyclopenta(c)pyran-7-carboxaldehydeHMDB
4-Methyl-cyclopenta[c]pyran-7-carboxaldehydeHMDB
4-Methylcyclopenta[c]pyran-7-carbaldehydeHMDB
4-Methylcyclopenta[c]pyran-7-carboxaldehyde, 9ciHMDB
Chemical FormulaC10H8O2
Average Mass160.1693 Da
Monoisotopic Mass160.05243 Da
IUPAC Name4-methylcyclopenta[c]pyran-7-carbaldehyde
Traditional Name4-methylcyclopenta[c]pyran-7-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=COC=C2C(C=O)=CC=C12
InChI Identifier
InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3
InChI KeyIHEBZQKYPSMVBZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Viburnum opulusPlant
Viburnum tinusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl-aldehydes  
Alternative Parents
Substituents
  • Aryl-aldehyde
    • 

  • Heteroaromatic compound
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.03ALOGPS
logP2.33ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability16.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036073  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014904  
KNApSAcK IDC00010727  
Chemspider ID516766  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound594452  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available