NP-MRD: Showing NP-Card for 14-Methyl-8-hexadecen-1-ol (NP0083692)

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Record Information

Version

2.0

Created at

2022-04-29 04:39:04 UTC

Updated at

2022-04-29 04:39:04 UTC

NP-MRD ID

NP0083692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-Methyl-8-hexadecen-1-ol

Description

14-Methyl-8-hexadecen-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. Thus, 14-methyl-8-hexadecen-1-ol is considered to be a fatty alcohol lipid molecule. 14-Methyl-8-hexadecen-1-ol is found in Averrhoa bilimbi . 14-Methyl-8-hexadecen-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.4317    0.1387    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105   -0.2012   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    1.0632   -0.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9282    1.8724   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    0.9394   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    0.3034    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -1.1072    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -1.5928    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -1.4939    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.7400    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.6170   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -1.1095    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -1.0408   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.3754   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.4887   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    0.0352   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430    0.7855    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    0.7108    1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9978    0.6959   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    0.5994    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -0.8514    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.6430   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -0.9517    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    1.6453    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    2.7080   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049    1.2185   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8642    2.2792   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    0.5499   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    2.0188   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.3523   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.9706    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -1.7462   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -1.1128    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -1.0156    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.6540    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -2.0355   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -0.2062    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    0.4425   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -1.2773   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.5746    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -2.1731    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -1.6465   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -1.4654    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    1.0273    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    0.7056   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    1.5294   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -0.1575   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   -1.0454   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    0.2525   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    1.8439    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758    0.3316    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    1.5752    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  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
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
  9 36  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  3 24  1  1
  4 25  1  0
  4 26  1  0
  4 27  1  0
  2 22  1  0
  2 23  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END

  Mrv0541 01301516572D          

 20 19  0  0  0  0            999 V2000
    0.1401    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCO)=C(\[H])CCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3/b7-5+

> <INCHI_KEY>
QRFJDYPDABYWFH-FNORWQNLSA-N

> <FORMULA>
C17H34O

> <MOLECULAR_WEIGHT>
254.458

> <EXACT_MASS>
254.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11519090401073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E)-14-methylhexadec-8-en-1-ol

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.065243365666667

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821831572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594097308703

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
83.01209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methyl-hexadeca-8-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0       0.262  14.011   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.262  10.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.595  13.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.263   7.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.263   8.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.929   9.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.929  10.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.595  11.701   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       4.263   4.001   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.930   7.081   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1   17                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7   19                                                  
CONECT    6    4    8                                                       
CONECT    7    5    9   20                                                  
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17    2    3   15                                                  
CONECT   18   16                                                            
CONECT   19    5                                                            
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₄O

Average Mass

254.4580 Da

Monoisotopic Mass

254.26097 Da

IUPAC Name

(8E)-14-methylhexadec-8-en-1-ol

Traditional Name

14-methyl-hexadeca-8-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCO)=C(\[H])CCCCC(C)CC

InChI Identifier

InChI=1S/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3/b7-5+

InChI Key

QRFJDYPDABYWFH-FNORWQNLSA-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
Averrhoa bilimbi	Plant	KNApSAcK

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

Fatty alcohols (LMFA05000034 )

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	7.35	ALOGPS
logP	6.07	ChemAxon
logS	-6.5	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	13	ChemAxon
Refractivity	83.01 m³·mol⁻¹	ChemAxon
Polarizability	35.12 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

HMDB0061980

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

5283286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 14-Methyl-8-hexadecen-1-ol (NP0083692)

MOL for NP0083692 (14-Methyl-8-hexadecen-1-ol)

3D MOL for NP0083692 (14-Methyl-8-hexadecen-1-ol)

3D SDF for NP0083692 (14-Methyl-8-hexadecen-1-ol)

3D-SDF for NP0083692 (14-Methyl-8-hexadecen-1-ol)

PDB for NP0083692 (14-Methyl-8-hexadecen-1-ol)

3D PDB for NP0083692 (14-Methyl-8-hexadecen-1-ol)

SMILES for NP0083692 (14-Methyl-8-hexadecen-1-ol)

INCHI for NP0083692 (14-Methyl-8-hexadecen-1-ol)

Structure for NP0083692 (14-Methyl-8-hexadecen-1-ol)

3D Structure for NP0083692 (14-Methyl-8-hexadecen-1-ol)