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Showing NP-Card for [8]-Paradyl acetate (NP0336734)

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Record Information
Version2.0
Created at2024-09-11 07:36:43 UTC
Updated at2024-09-11 07:36:44 UTC
NP-MRD IDNP0336734
Secondary Accession NumbersNone
Natural Product Identification
Common Name[8]-Paradyl acetate
Description[8]-Paradyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. [8]-Paradyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, [8]-Paradyl acetate has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make [8]-paradyl acetate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336734 ([8]-Paradyl acetate)


  Mrv0541 05061312002D          

 25 25  0  0  0  0            999 V2000
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17  2  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
Download

3D MOL for NP0336734 ([8]-Paradyl acetate)

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3D SDF for NP0336734 ([8]-Paradyl acetate)

  Mrv0541 05061312002D          

 25 25  0  0  0  0            999 V2000
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17  2  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)CCC1=CC(OC)=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-19(23)14-12-18-13-15-20(25-17(2)22)21(16-18)24-3/h13,15-16H,4-12,14H2,1-3H3

> <INCHI_KEY>
JYCJDSPNULQUKV-UHFFFAOYSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73710491569746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-(3-oxododecyl)phenyl acetate

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.647294503666668

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.899977228296175

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
99.94719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-(3-oxododecyl)phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336734 ([8]-Paradyl acetate)
Download
PDB for NP0336734 ([8]-Paradyl acetate)
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      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  14.630   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  16.940   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   24                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   19                                                       
CONECT   12   14   18                                                       
CONECT   13   15   18                                                       
CONECT   14   12   19                                                       
CONECT   15   13   20                                                       
CONECT   16   18   21                                                       
CONECT   17    2   22   25                                                  
CONECT   18   12   13   16                                                  
CONECT   19   11   14   23                                                  
CONECT   20   15   21   25                                                  
CONECT   21   16   20   24                                                  
CONECT   22   17                                                            
CONECT   23   19                                                            
CONECT   24    3   21                                                       
CONECT   25   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

Download
3D PDB for NP0336734 ([8]-Paradyl acetate)
Download
SMILES for NP0336734 ([8]-Paradyl acetate)
CCCCCCCCCC(=O)CCC1=CC(OC)=C(OC(C)=O)C=C1
Download
INCHI for NP0336734 ([8]-Paradyl acetate)
InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-19(23)14-12-18-13-15-20(25-17(2)22)21(16-18)24-3/h13,15-16H,4-12,14H2,1-3H3
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View in JSmol
Synonyms
ValueSource
[8]-Paradyl acetic acidGenerator
1-[4-(Acetyloxy)-3-methoxyphenyl]-3-dodecanoneHMDB
[8]-Paradyl monoacetateHMDB
2-Methoxy-4-(3-oxododecyl)phenyl acetic acidGenerator
Chemical FormulaC21H32O4
Average Mass348.4764 Da
Monoisotopic Mass348.23006 Da
IUPAC Name2-methoxy-4-(3-oxododecyl)phenyl acetate
Traditional Name2-methoxy-4-(3-oxododecyl)phenyl acetate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)CCC1=CC(OC)=C(OC(C)=O)C=C1
InChI Identifier
InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-19(23)14-12-18-13-15-20(25-17(2)22)21(16-18)24-3/h13,15-16H,4-12,14H2,1-3H3
InChI KeyJYCJDSPNULQUKV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol esters  
Sub ClassNot Available
Direct ParentPhenol esters  
Alternative Parents
Substituents
  • Phenol ester
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP5.62ALOGPS
logP5.65ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity99.95 m³·mol⁻¹ChemAxon
Polarizability41.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040641  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020434  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752880  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available