NP-MRD: Showing NP-Card for icos-11-en-1-ol (NP0287451)

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Record Information

Version

2.0

Created at

2022-09-09 16:32:25 UTC

Updated at

2022-09-09 16:32:25 UTC

NP-MRD ID

NP0287451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

icos-11-en-1-ol

Description

11-EICOSENOL, also known as 11-eicosen-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. icos-11-en-1-ol is found in Simmondsia chinensis. 11-EICOSENOL is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
   -6.8759    2.0126   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5108    0.6837   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733   -0.1237    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -0.4290    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861   -1.2167   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -1.5112   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -2.3067    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -2.5801    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.1958    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.8998   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.3860   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    1.2594   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.8077    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    0.7322    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    0.3009    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.2008    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    1.4941    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.4993   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    0.7210   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.7487   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141   -1.4485   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6467    2.6773   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838    2.5295    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518    1.9428   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5897    0.8177    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579    0.1150   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548    0.4600    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4463   -1.0479    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.4487    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -1.0890    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7925   -2.1236   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -0.5735   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -2.0655   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -0.5636   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -3.2813    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.6895    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -3.1543    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -3.0904   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.5229    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.6574   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.9280   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.1343   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    2.2809   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    1.4540    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -0.1038    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.6234    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    0.0175   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.7645    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.7095    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    1.0175    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.6512    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -0.0765    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.7941   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894    2.2928    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    2.5857   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    1.1442    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    1.1935   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880    0.9240   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -1.1060   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -1.0660   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -1.2108   -0.2761 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
M  END


  Mrv1533004161521452D          

 21 20  0  0  0  0            999 V2000
   -2.9092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,21H,2-8,11-20H2,1H3

> <INCHI_KEY>
QYOZAXQSDUAPDS-UHFFFAOYSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92199757325376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icos-11-en-1-ol

> <ALOGPS_LOGP>
8.69

> <JCHEM_LOGP>
7.556498929333334

> <ALOGPS_LOGS>
-7.05

> <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>
96.86749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icos-11-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.430   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.097   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.763   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.429   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.096   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.238   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.572   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.243   6.105   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                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
11-Eicosen-1-ol	MeSH

Chemical Formula

C₂₀H₄₀O

Average Mass

296.5390 Da

Monoisotopic Mass

296.30792 Da

IUPAC Name

icos-11-en-1-ol

Traditional Name

icos-11-en-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCCCCO

InChI Identifier

InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,21H,2-8,11-20H2,1H3

InChI Key

QYOZAXQSDUAPDS-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
Simmondsia chinensis	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

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	8.69	ALOGPS
logP	7.56	ChemAxon
logS	-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	17	ChemAxon
Refractivity	96.87 m³·mol⁻¹	ChemAxon
Polarizability	41.92 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

44134689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for icos-11-en-1-ol (NP0287451)

MOL for NP0287451 (icos-11-en-1-ol)

3D MOL for NP0287451 (icos-11-en-1-ol)

3D SDF for NP0287451 (icos-11-en-1-ol)

3D-SDF for NP0287451 (icos-11-en-1-ol)

PDB for NP0287451 (icos-11-en-1-ol)

3D PDB for NP0287451 (icos-11-en-1-ol)

SMILES for NP0287451 (icos-11-en-1-ol)

INCHI for NP0287451 (icos-11-en-1-ol)

Structure for NP0287451 (icos-11-en-1-ol)

3D Structure for NP0287451 (icos-11-en-1-ol)