NP-MRD: Showing NP-Card for 1-Hexacosene (NP0084094)

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Record Information

Version

2.0

Created at

2022-04-29 04:56:07 UTC

Updated at

2022-04-29 04:56:07 UTC

NP-MRD ID

NP0084094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Hexacosene

Description

1-Hexacosene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-hexacosene is considered to be a hydrocarbon lipid molecule. 1-Hexacosene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Hexacosene has been detected, but not quantified in, green vegetables. 1-Hexacosene is found in Aralia elata , Aspergillus ustus, Acca sellowiana, Hamamelis virginiana, Pinus koraiensis and Populus alba. This could make 1-hexacosene a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007422D          

 26 25  0  0  0  0            999 V2000
10002.959510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.674510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.388010003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.103510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.818910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.532410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.247910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.963510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.676910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.392310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.105810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.821310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.536810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.250310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.244810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.527810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.813210003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.098510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.383810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.669210003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.954210003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.239610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.524910003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.810210003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.095410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.380610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  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
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   10.6014    0.8765   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480    0.4544    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6230   -0.8544    2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -1.5586    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -1.9280    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -0.8960   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -0.0958    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2437    1.1699    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    0.9017   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5102   -1.6001    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7503    1.9120   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    1.6981   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    1.3200   -2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    0.0444   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.3834   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -0.7553   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.6541   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8582    0.8050   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    2.2551    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    2.7583   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503    0.1569    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014    1.4755    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646    0.9687   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -0.3175   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4931   -0.3010    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
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  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 26 76  1  0
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 25 74  1  0
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 24 72  1  0
 24 73  1  0
 23 70  1  0
 23 71  1  0
 22 68  1  0
 22 69  1  0
 21 66  1  0
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 20 64  1  0
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 19 62  1  0
 19 63  1  0
 18 60  1  0
 18 61  1  0
 17 58  1  0
 17 59  1  0
 16 56  1  0
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 15 54  1  0
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 14 52  1  0
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 13 51  1  0
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  1 27  1  0
  1 28  1  0
M  END


  Mrv1652309272007422D          

 26 25  0  0  0  0            999 V2000
10002.959510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.674510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.388010003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.103510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.818910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.532410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.247910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.963510003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.676910003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.392310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.105810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.821310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.536810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.250310003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.244810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.527810003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.813210003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.098510003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.383810003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.669210003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.239610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.095410003.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.380610003.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3

> <INCHI_KEY>
OMXANELYEWRDAW-UHFFFAOYSA-N

> <FORMULA>
C26H52

> <MOLECULAR_WEIGHT>
364.6911

> <EXACT_MASS>
364.406901664

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.82165055049785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacos-1-ene

> <ALOGPS_LOGP>
10.66

> <JCHEM_LOGP>
11.718523206333336

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
121.47229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacos-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8672.1918672.518   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8673.5268673.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8674.8588672.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8676.1938673.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8677.5298672.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8678.8608673.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8680.1968672.518   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8681.5328673.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8682.8648672.518   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8684.1998673.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8685.5318672.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8686.8668673.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8688.2028672.518   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8689.5348673.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.8578673.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.5198672.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.1858673.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.8518672.518   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.5168673.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.1828672.518   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.8488673.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.5148672.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8660.1808673.287   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8658.8468672.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8657.5118673.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8656.1778672.518   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
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                                                            
CONECT   15    1   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                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
Hexacosene	HMDB
Hexacos-1-ene	PhytoBank

Chemical Formula

C₂₆H₅₂

Average Mass

364.6911 Da

Monoisotopic Mass

364.40690 Da

IUPAC Name

hexacos-1-ene

Traditional Name

hexacos-1-ene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3

InChI Key

OMXANELYEWRDAW-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
Aralia elata	Plant	KNApSAcK
Aspergillus ustus	LOTUS Database	35616633
Feijoa sellowiana	Plant	KNApSAcK
Hamamelis virginiana	LOTUS Database	35616633
Pinus koraiensis	Plant	KNApSAcK
Populus alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000320 )

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	11.72	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	121.47 m³·mol⁻¹	ChemAxon
Polarizability	53.82 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

HMDB0040527

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020294

KNApSAcK ID

Not Available

Chemspider ID

27252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

29303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-Hexacosene (NP0084094)

MOL for NP0084094 (1-Hexacosene)

3D MOL for NP0084094 (1-Hexacosene)

3D SDF for NP0084094 (1-Hexacosene)

3D-SDF for NP0084094 (1-Hexacosene)

PDB for NP0084094 (1-Hexacosene)

3D PDB for NP0084094 (1-Hexacosene)

SMILES for NP0084094 (1-Hexacosene)

INCHI for NP0084094 (1-Hexacosene)

Structure for NP0084094 (1-Hexacosene)

3D Structure for NP0084094 (1-Hexacosene)