NP-MRD: Showing NP-Card for (2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol (NP0283283)

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Record Information

Version

2.0

Created at

2022-09-09 10:28:54 UTC

Updated at

2022-09-09 10:28:55 UTC

NP-MRD ID

NP0283283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol

Description

(2R,3R,6E,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. (2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol is found in Phaeolepiota aurea. Based on a literature review very few articles have been published on (2R,3R,6E,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212282D          

 61 60  0  0  1  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6500   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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  2 13  1  0  0  0  0
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M  END

     RDKit          3D

161160  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092212282D          

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M  END
> <DATABASE_ID>
NP0283283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCCC(C)(C)O)=C/CC[C@@](C)(O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C50H100O11/c1-40(22-13-38-50(11,61)41(52)39-51)21-12-24-43(4,54)26-15-28-45(6,56)30-17-32-47(8,58)34-19-36-49(10,60)37-20-35-48(9,59)33-18-31-46(7,57)29-16-27-44(5,55)25-14-23-42(2,3)53/h22,41,51-61H,12-21,23-39H2,1-11H3/b40-22+/t41-,43-,44+,45-,46+,47-,48+,49-,50-/m1/s1

> <INCHI_KEY>
FZPHRFPCTITMCH-OJBFTZDKSA-N

> <FORMULA>
C50H100O11

> <MOLECULAR_WEIGHT>
877.339

> <EXACT_MASS>
876.72656404

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
107.75039156536909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6E,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol

> <JCHEM_LOGP>
5.894914355999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.726484201685839

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.164629231097404

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21173955287313595

> <JCHEM_POLAR_SURFACE_AREA>
222.52999999999997

> <JCHEM_REFRACTIVITY>
251.06930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6E,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746  -3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.080  -5.335   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.160  -5.335   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160   1.127   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.160   4.207   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.010   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.114   4.565   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.446   6.105   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.400   6.462   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.400   9.542   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.940   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.250   9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.354   9.899   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.686  11.439   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.640  11.797   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.640  14.877   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      26.180  13.337   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.490  14.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.594  15.234   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      27.926  16.774   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.880  17.132   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      33.880  20.212   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      35.420  18.672   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.730  20.005   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.834  20.569   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      37.166  22.109   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₁₀₀O₁₁

Average Mass

877.3390 Da

Monoisotopic Mass

876.72656 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCCC(C)(C)O)=C/CC[C@@](C)(O)[C@H](O)CO

InChI Identifier

InChI=1S/C50H100O11/c1-40(22-13-38-50(11,61)41(52)39-51)21-12-24-43(4,54)26-15-28-45(6,56)30-17-32-47(8,58)34-19-36-49(10,60)37-20-35-48(9,59)33-18-31-46(7,57)29-16-27-44(5,55)25-14-23-42(2,3)53/h22,41,51-61H,12-21,23-39H2,1-11H3/b40-22+/t41-,43-,44+,45-,46+,47-,48+,49-,50-/m1/s1

InChI Key

FZPHRFPCTITMCH-OJBFTZDKSA-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
Phaeolepiota aurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenols

Alternative Parents

Substituents

Polyterpenoid
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Polyol
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

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

162959723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol (NP0283283)

MOL for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

3D MOL for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

3D SDF for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

3D-SDF for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

PDB for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

3D PDB for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

SMILES for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

INCHI for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

Structure for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)

3D Structure for NP0283283 ((2r,3r,6e,11r,15r,19r,23r,27s,31s,35s)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-en-1,2,3,11,15,19,23,27,31,35,39-undecol)