NP-MRD: Showing NP-Card for Dotriacontanol (NP0078445)

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Record Information

Version

2.0

Created at

2022-04-28 23:31:32 UTC

Updated at

2022-04-28 23:31:32 UTC

NP-MRD ID

NP0078445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dotriacontanol

Description

N-1-Dotriacontanol, also known as dotriacontyl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, N-1-dotriacontanol is considered to be a fatty alcohol lipid molecule. An ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. N-1-Dotriacontanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, N-1-Dotriacontanol has been detected, but not quantified in, tea. Dotriacontanol is found in Ageratina adenophora, Andrachne rotundifolia, Aniba firmula, Arbutus unedo L. , Camellia sinensis, Chengiopanax sciadophylloides, Cirsium japonicum, Citrus spp., Convolvulus microphyllus, Delavaya toxocarpa, Duboisia myoporoides, Elephantopus scaber, Endiandra palmerstonii, Euphorbia granulata, Euphorbia tithymaloides, Gynura japonica, Hibiscus cannabinus, Leucas aspera, Pholidota chinensis, Piper thomsoni , Piper thomsonii, Prosopis glandulosa, Prunus laurocerasus, Rhizophora apiculata, Scutellaria lateriflora, Toddalia asiatica, Triadica sebifera, Tridax procumbens, Triticum turgidum, Vernonanthura chamaedrys, Zea mays, Zea mays and Zea mays,Citrus spp.. Dotriacontanol was first documented in 2002 (PMID: 12135162). This could make N-1-dotriacontanol a potential biomarker for the consumption of these foods (PMID: 22654223).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310091710392D          

 33 32  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 33 32  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652310091710392D          

 33 32  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3

> <INCHI_KEY>
QOEHNLSDMADWEF-UHFFFAOYSA-N

> <FORMULA>
C32H66O

> <MOLECULAR_WEIGHT>
466.879

> <EXACT_MASS>
466.511366745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.75204798903987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontan-1-ol

> <ALOGPS_LOGP>
10.66

> <JCHEM_LOGP>
13.253244566

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
150.9629

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      75.994  20.775   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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Value	Source
1-Dotriacontanol	ChEBI
Dotriacontanol	ChEBI
Dotriacontyl alcohol	ChEBI

Chemical Formula

C₃₂H₆₆O

Average Mass

466.8790 Da

Monoisotopic Mass

466.51137 Da

IUPAC Name

dotriacontan-1-ol

Traditional Name

dotriacontanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3

InChI Key

QOEHNLSDMADWEF-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ageratina adenophora	LOTUS Database	35616633
Andrachne rotundifolia	LOTUS Database	35616633
Aniba firmula	LOTUS Database	35616633
Arbutus unedo L.	Plant	KNApSAcK
Camellia sinensis	LOTUS Database	35616633
Chengiopanax sciadophylloides	LOTUS Database	35616633
Cirsium japonicum	LOTUS Database	35616633
Citrus spp.	Plant	KNApSAcK
Convolvulus microphyllus	LOTUS Database	35616633
Delavaya toxocarpa	LOTUS Database	35616633
Duboisia myoporoides	LOTUS Database	35616633
Elephantopus scaber	LOTUS Database	35616633
Endiandra palmerstonii	LOTUS Database	35616633
Euphorbia granulata	LOTUS Database	35616633
Euphorbia tithymaloides	LOTUS Database	35616633
Gynura japonica	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Leucas aspera	LOTUS Database	35616633
Pholidota chinensis Lindl.	LOTUS Database	35616633
Piper thomsoni	Plant	KNApSAcK
Piper thomsonii	LOTUS Database	35616633
Prosopis glandulosa	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Scutellaria lateriflora	LOTUS Database	35616633
Toddalia asiatica	LOTUS Database	35616633
Triadica sebifera	LOTUS Database	35616633
Tridax procumbens	LOTUS Database	35616633
Triticum turgidum	LOTUS Database	35616633
Vernonanthura chamaedrys	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Zea mays L.	Plant	KNApSAcK
Zea mays,Citrus spp.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:77414 )
Fatty alcohols (LMFA05000458 )
a long-chain alcohol (CPD-7868 )
a primary alcohol (CPD-7868 )
a fatty alcohol (CPD-7868 )

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	10.66	ALOGPS
logP	13.25	ChemAxon
logS	-7.6	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	30	ChemAxon
Refractivity	150.96 m³·mol⁻¹	ChemAxon
Polarizability	68.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0168952

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004539

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Dotriacontanol

METLIN ID

Not Available

PubChem Compound

96117

PDB ID

Not Available

ChEBI ID

77414

Good Scents ID

Not Available

References

General References

Cabrera L, Uribarri E, Laguna A, Sierra R, Mederos D, Gonzalez M, Gonzalez V: Study of the interaction between policosanol and excipients. Boll Chim Farm. 2002 Mar-Apr;141(2):138-42. [PubMed:12135162 ]
Tawfik WA, Abdel-Mohsen MM, Radwan HM, Habib AA, Yeramian MA: Phytochemical and biological investigations of Atriplex semibacata R .BR. growing in Egypt. Afr J Tradit Complement Altern Med. 2011;8(4):435-43. doi: 10.4314/ajtcam.v8i4.15. Epub 2011 Jun 1. [PubMed:22654223 ]

Showing NP-Card for Dotriacontanol (NP0078445)

MOL for NP0078445 (Dotriacontanol)

3D MOL for NP0078445 (Dotriacontanol)

3D SDF for NP0078445 (Dotriacontanol)

3D-SDF for NP0078445 (Dotriacontanol)

PDB for NP0078445 (Dotriacontanol)

3D PDB for NP0078445 (Dotriacontanol)

SMILES for NP0078445 (Dotriacontanol)

INCHI for NP0078445 (Dotriacontanol)

Structure for NP0078445 (Dotriacontanol)

3D Structure for NP0078445 (Dotriacontanol)