NP-MRD: Showing NP-Card for tridecanol (NP0302195)

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Record Information

Version

2.0

Created at

2022-09-10 15:35:23 UTC

Updated at

2022-09-10 15:35:23 UTC

NP-MRD ID

NP0302195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tridecanol

Description

Tridecanol, also known as tridecyl alcohol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, tridecanol is considered to be a fatty alcohol lipid molecule. Tridecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tridecanol is a musty tasting compound. Outside of the human body,. Tridecanol, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. tridecanol is found in Angelica archangelica, Angelica gigas, Mikania cordifolia, Nelumbo nucifera and Vitis vinifera. It was found to be the most effective for controlling cariogenic bacterium.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -7.1204    0.0872   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389   -0.4203    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    0.2095   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.2238    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.4493   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.0951    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.8244   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    0.5369    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.8895    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -1.2373    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555   -0.8053    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    0.6178    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    0.7401   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    0.0858   -1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -0.0463   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439   -0.4663   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    1.1854   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -1.5122    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -0.2115    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.3171   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -0.0379   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    0.0868    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -1.3120    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.5402   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    0.1279   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.3246    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.0161    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.9166   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.6364   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.8593    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    1.1739   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -1.3500   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.4625    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -2.3887    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.8723    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244   -1.2532    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -1.3494   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    1.2944    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    1.0130   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    0.2429    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.8067   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -0.3164   -1.8945 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  1  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
 13 41  1  0
 14 42  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.338   0.770   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

View in JSmol

Synonyms

Value	Source
Tridecyl alcohol	Kegg
1-Tridecanol	HMDB
Fatty alcohol c-13	HMDB
1-Tridecyl alcohol	HMDB
1-Tridecanol, trialuminum salt	HMDB
N-Tridecanol	HMDB

Chemical Formula

C₁₃H₂₈O

Average Mass

200.3608 Da

Monoisotopic Mass

200.21402 Da

IUPAC Name

tridecan-1-ol

Traditional Name

tridecanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

InChI Key

XFRVVPUIAFSTFO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Angelica archangelica	LOTUS Database	35616633
Angelica gigas	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty alcohol (CHEBI:34123 )
Fatty alcohols (LMFA05000171 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	4.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	63.54 m³·mol⁻¹	ChemAxon
Polarizability	27.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013316

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029378

KNApSAcK ID

Not Available

Chemspider ID

7915

KEGG Compound ID

C14509

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for tridecanol (NP0302195)

MOL for NP0302195 (tridecanol)

3D MOL for NP0302195 (tridecanol)

3D SDF for NP0302195 (tridecanol)

3D-SDF for NP0302195 (tridecanol)

PDB for NP0302195 (tridecanol)

3D PDB for NP0302195 (tridecanol)

SMILES for NP0302195 (tridecanol)

INCHI for NP0302195 (tridecanol)

Structure for NP0302195 (tridecanol)

3D Structure for NP0302195 (tridecanol)