NP-MRD: Showing NP-Card for cetostearyl alcohol (NP0265652)

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Record Information

Version

2.0

Created at

2022-09-08 09:42:19 UTC

Updated at

2022-09-08 09:42:19 UTC

NP-MRD ID

NP0265652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cetostearyl alcohol

Description

Hexadecan-1-ol; octadecan-1-ol 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. cetostearyl alcohol is found in Chlamydomonas reinhardtii. Hexadecan-1-ol; octadecan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004251602272D          

 36 34  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1572004251602272D          

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   -3.5724    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2163    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9308   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3597   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0742    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5031    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2176   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9321    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6466   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3610    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0755   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7900    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5044   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2189    0.1941    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
 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
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C18H38O.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h19H,2-18H2,1H3;17H,2-16H2,1H3

> <INCHI_KEY>
UBHWBODXJBSFLH-UHFFFAOYSA-N

> <FORMULA>
C34H72O2

> <MOLECULAR_WEIGHT>
512.948

> <EXACT_MASS>
512.553231558

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6538608215699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecan-1-ol; octadecan-1-ol

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
7.029283256

> <ALOGPS_LOGS>
-6.71

> <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>
86.54889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl alcohol; stearyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0     -12.003   0.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -0.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   0.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -0.405   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   0.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -0.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   0.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   0.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   0.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   0.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -0.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   0.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -0.405   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003   0.365   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.403   0.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.737  -0.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.070   0.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.404  -0.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.738   0.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.072  -0.408   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.405   0.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.739  -0.408   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.073   0.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.406  -0.408   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.740   0.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.074  -0.408   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.407   0.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.741  -0.408   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.075   0.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.408  -0.408   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      37.742   0.362   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                                                            
CONECT   20   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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   68    0
END

View in JSmol

Synonyms

Value	Source
Cetearyl alcohol	MeSH
Cetyl-stearyl alcohol	MeSH
1-Octadecanol, mixed with 1-hexadecanol	MeSH

Chemical Formula

C₃₄H₇₂O₂

Average Mass

512.9480 Da

Monoisotopic Mass

512.55323 Da

IUPAC Name

hexadecan-1-ol; octadecan-1-ol

Traditional Name

cetyl alcohol; stearyl alcohol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C18H38O.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h19H,2-18H2,1H3;17H,2-16H2,1H3

InChI Key

UBHWBODXJBSFLH-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
Chlamydomonas reinhardtii	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

Not Available

External Descriptors

Not Available

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	8.27	ALOGPS
logP	7.03	ChemAxon
logS	-6.7	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	86.55 m³·mol⁻¹	ChemAxon
Polarizability	38.65 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cetostearyl alcohol (NP0265652)

MOL for NP0265652 (cetostearyl alcohol)

3D MOL for NP0265652 (cetostearyl alcohol)

3D SDF for NP0265652 (cetostearyl alcohol)

3D-SDF for NP0265652 (cetostearyl alcohol)

PDB for NP0265652 (cetostearyl alcohol)

3D PDB for NP0265652 (cetostearyl alcohol)

SMILES for NP0265652 (cetostearyl alcohol)

INCHI for NP0265652 (cetostearyl alcohol)

Structure for NP0265652 (cetostearyl alcohol)

3D Structure for NP0265652 (cetostearyl alcohol)