NP-MRD: Showing NP-Card for 1-Chloroheneicosane (NP0084899)

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Record Information

Version

2.0

Created at

2022-04-29 05:30:45 UTC

Updated at

2022-04-29 05:30:45 UTC

NP-MRD ID

NP0084899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Chloroheneicosane

Description

1-Chlorohenicosane belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. 1-Chloroheneicosane is found in Sarcocornia fruticosa. Based on a literature review very few articles have been published on 1-Chlorohenicosane.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
   -8.3170   -0.0070    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7000   -1.3386    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7202   -1.4150   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767   -0.6240   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    0.8504   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    1.5239   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.0763    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.7766    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    1.5100   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    0.0472   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -0.4996    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.1886    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    0.0116   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -1.4273   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -1.5558   -1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.8631   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -1.4508   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -0.7939   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.6668   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315    1.3452    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    0.7694    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733    1.0089    2.7447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955    0.7008    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    0.4850    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4337   -0.1174    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -1.8153    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5579   -2.0283    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443   -1.2572   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002   -2.5040   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -1.0653    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -0.8278   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    1.2909   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    1.2268    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.4018   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    2.6046    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -0.0115    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    1.3457    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    2.8792    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    1.5008    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    2.0349   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.8616   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.1467   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.5059   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.4138    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.6125    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.2735    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    1.2500    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    0.5040   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5661    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.9553    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -1.9881   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -2.6271   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.1511   -2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -0.9672   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    0.2175   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -2.5576   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728   -1.3655    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -1.3014    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.9863   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    1.1947   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    0.8859    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477    1.2785   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.4030    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515   -0.2875    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655    1.3350    1.2981 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  1  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
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
M  END


  Mrv1652304292207302D          

 22 21  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 Cl  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
  8  9  1  0  0  0  0
  9 10  1  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
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C21H43Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h2-21H2,1H3

> <INCHI_KEY>
LGRRXTJABQMXHY-UHFFFAOYSA-N

> <FORMULA>
C21H43Cl

> <MOLECULAR_WEIGHT>
331.03

> <EXACT_MASS>
330.3053291

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3825877429334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chlorohenicosane

> <ALOGPS_LOGP>
9.89

> <JCHEM_LOGP>
9.717581106999999

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
103.40289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chlorohenicosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      46.130  12.773   0.000  0.00  0.00          Cl+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                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₄₃Cl

Average Mass

331.0300 Da

Monoisotopic Mass

330.30533 Da

IUPAC Name

1-chlorohenicosane

Traditional Name

1-chlorohenicosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCl

InChI Identifier

InChI=1S/C21H43Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h2-21H2,1H3

InChI Key

LGRRXTJABQMXHY-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
Sarcocornia fruticosa	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
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	9.89	ALOGPS
logP	9.72	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	103.4 m³·mol⁻¹	ChemAxon
Polarizability	46.38 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

C00054524

Chemspider ID

103876337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14221412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-Chloroheneicosane (NP0084899)

MOL for NP0084899 (1-Chloroheneicosane)

3D MOL for NP0084899 (1-Chloroheneicosane)

3D SDF for NP0084899 (1-Chloroheneicosane)

3D-SDF for NP0084899 (1-Chloroheneicosane)

PDB for NP0084899 (1-Chloroheneicosane)

3D PDB for NP0084899 (1-Chloroheneicosane)

SMILES for NP0084899 (1-Chloroheneicosane)

INCHI for NP0084899 (1-Chloroheneicosane)

Structure for NP0084899 (1-Chloroheneicosane)

3D Structure for NP0084899 (1-Chloroheneicosane)