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Showing NP-Card for Tridecanal (NP0044870)

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Record Information
Version2.0
Created at2022-03-10 18:36:56 UTC
Updated at2022-03-10 22:22:44 UTC
NP-MRD IDNP0044870
Secondary Accession NumbersNone
Natural Product Identification
Common NameTridecanal
DescriptionTridecanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain length of at least 12 carbon atoms. Thus, tridecanal is a fatty aldehyde lipid molecule. Tridecanal is a very hydrophobic molecule, practically insoluble in water, soluble in alcohol and relatively neutral. Tridecanal is a colorless clear liquid with a sweet, aldehydic, and citrus taste with a fresh clean aldehydic soapy odor (http://Www.Thegoodscentscompany.Com/data/rw1005541.Html). Tridecanal is found in highest concentrations in corianders (PMID: 25776008 ) And was detected in citrus, corns, evergreen blackberries, cucumbers, and herbs and spices making tridecanal a potential biomarker for the consumption of these foods. Tridecanal is a simple aldehyde found in cannabis plants (PMID: 6991645 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044870 (Tridecanal)


  Mrv1652303202018592D          

 14 13  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
Download

3D MOL for NP0044870 (Tridecanal)

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
    5.4557    0.5406   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.1193   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.9225    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.2832    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -0.5718    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -1.1826    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.1512    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.7388    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -0.1100    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.8483   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.0387   -1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -0.7071   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    0.2464   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549    1.4516   -0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.0388   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -0.2469   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    1.2207   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.7349    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -0.7180   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    1.5088   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.6376    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.0940    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -0.3465    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.0392   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -1.3825   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -1.8446    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.9131    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.6991    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.4870    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.5366    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    1.2327    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -0.5231    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.9011   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    1.3330   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    1.5793   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    0.6744   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.7271   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535   -1.3536   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -1.4611   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.1273    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
M  END
Download

3D SDF for NP0044870 (Tridecanal)


  Mrv1652303202018592D          

 14 13  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3

> <INCHI_KEY>
BGEHHAVMRVXCGR-UHFFFAOYSA-N

> <FORMULA>
C13H26O

> <MOLECULAR_WEIGHT>
198.3449

> <EXACT_MASS>
198.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.015185974264206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanal

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
4.764260530333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.355199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridecanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0044870 (Tridecanal)

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PDB for NP0044870 (Tridecanal)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.221   7.438   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0044870 (Tridecanal)
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SMILES for NP0044870 (Tridecanal)
CCCCCCCCCCCCC=O
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INCHI for NP0044870 (Tridecanal)
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
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View in JSmol
Synonyms
ValueSource
1-TridecanalHMDB
N-TridecanalHMDB
N-TridecylaldehydeHMDB
TridecanaldehydeHMDB
Tridecane aldehydeHMDB
Tridecyl aldehydeHMDB
Chemical FormulaC13H26O
Average Mass198.3449 Da
Monoisotopic Mass198.19837 Da
IUPAC Nametridecanal
Traditional Nametridecanal
CAS Registry Number10486-19-8
SMILES
CCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChI KeyBGEHHAVMRVXCGR-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
Aplysina lacunosaLOTUS Database
Brassica oleracea var. botrytisFooDB
    • L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
Cannabis sativaNULL
      Not Available
Chamaemelum nobileLOTUS Database
Cistus creticusPlant
Cistus incanusLOTUS Database
Citrus limonFooDB
Commiphora rostrataLOTUS Database
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
Hamamelis virginianaLOTUS Database
Hypericum perforatumLOTUS Database
Litsea monopetalaPlant
Mikania cordifoliaLOTUS Database
Pelargonium endlicherianumLOTUS Database
Scytosiphon lomentariaLOTUS Database
Zea maysLOTUS Database
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty aldehydes  
Direct ParentFatty aldehydes  
Alternative Parents
Substituents
  • Fatty aldehyde
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP5.88ALOGPS
logP4.76ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity62.36 m³·mol⁻¹ChemAxon
Polarizability27.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030928  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002897  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25311  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References