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Showing NP-Card for 2,3,6-trimethylbenzaldehyde (NP0250832)

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Record Information
Version2.0
Created at2022-09-07 13:48:14 UTC
Updated at2022-09-07 13:48:14 UTC
NP-MRD IDNP0250832
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3,6-trimethylbenzaldehyde
Description2,3,6-Trimethylbenzaldehyde, also known as isoxylaldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2,3,6-Trimethylbenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,3,6-Trimethylbenzaldehyde has been detected, but not quantified in, herbs and spices. 2,3,6-trimethylbenzaldehyde is found in Molopospermum peloponnesiacum. This could make 2,3,6-trimethylbenzaldehyde a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0250832 (2,3,6-trimethylbenzaldehyde)


  Mrv0541 05061306182D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for NP0250832 (2,3,6-trimethylbenzaldehyde)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.4800   -1.3871    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -1.0072    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.9862    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -1.5626    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -0.2352   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.2120   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.7357   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    2.1161   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    3.0568   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    0.3288    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    1.3531   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -1.0568   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -0.8508    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -2.4649    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -3.0280    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -2.3178    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    0.8855    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.6686   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    0.7014   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    2.4117   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    0.8545    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.8109   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.0988    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 10  2  0
 10 11  1  0
 10  7  1  0
  7  8  1  0
  8  9  2  0
  7  5  2  0
  5  6  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
  8 20  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  4 16  1  0
  3 15  1  0
M  END
Download

3D SDF for NP0250832 (2,3,6-trimethylbenzaldehyde)


  Mrv0541 05061306182D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0250832

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3

> <INCHI_KEY>
NHMDCMLCZRILTI-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.0716836944124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6-trimethylbenzaldehyde

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.226012328666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.127161184033351

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.765600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6-trimethylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0250832 (2,3,6-trimethylbenzaldehyde)

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PDB for NP0250832 (2,3,6-trimethylbenzaldehyde)
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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6   10   11                                                       
CONECT    7    1    4    9                                                  
CONECT    8    2    5   10                                                  
CONECT    9    3    7   10                                                  
CONECT   10    6    8    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0250832 (2,3,6-trimethylbenzaldehyde)
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SMILES for NP0250832 (2,3,6-trimethylbenzaldehyde)
CC1=C(C)C(C=O)=C(C)C=C1
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INCHI for NP0250832 (2,3,6-trimethylbenzaldehyde)
InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3
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View in JSmol
Synonyms
ValueSource
2,3,6-TrimethylbenzadehydeHMDB
2,5-Dimethyl-benzaldehydeHMDB
2,5-DimethylbenzaldehydeHMDB
IsoxylaldehydeHMDB
Chemical FormulaC10H12O
Average Mass148.2017 Da
Monoisotopic Mass148.08882 Da
IUPAC Name2,3,6-trimethylbenzaldehyde
Traditional Name2,3,6-trimethylbenzaldehyde
CAS Registry NumberNot Available
SMILES
CC1=C(C)C(C=O)=C(C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3
InChI KeyNHMDCMLCZRILTI-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
Molopospermum peloponnesiacumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoyl derivatives  
Direct ParentBenzoyl derivatives  
Alternative Parents
Substituents
  • Benzoyl
    • 

  • Benzaldehyde
    • 

  • Aryl-aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • 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
logP2.58ALOGPS
logP3.23ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.77 m³·mol⁻¹ChemAxon
Polarizability17.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032014  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008712  
KNApSAcK IDNot Available
Chemspider ID8411502  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10236014  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]