NP-MRD: Showing NP-Card for (+)-JCer 1 (NP0072174)

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Record Information

Version

2.0

Created at

2022-04-28 17:32:59 UTC

Updated at

2022-04-28 17:32:59 UTC

NP-MRD ID

NP0072174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-JCer 1

Description

(+)-JCer 1 is found in Anneissia japonica and Comanthus japonica. Based on a literature review very few articles have been published on Glccer(d18:2(4E,8e)/18:0(2Oh[r])).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219332D          

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M  END

     RDKit          3D

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    8.1456    3.0938   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9533    1.3933   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8030    2.5799    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5641    1.2944    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6670    1.6901    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219332D          

 52 52  0  0  1  0            999 V2000
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   -5.5572    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4004    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0694    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8220    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4909    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2435    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9723   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5680   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4112   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0802   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9234   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6760   -0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.0799    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
  4  3  1  1  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
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  4  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  6  0  0  0
  6 13  1  1  0  0  0
  5 14  1  6  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  1  0  0  0
  1 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 35 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C\CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1

> <INCHI_KEY>
BLFKVICPDXPVLY-IWNRCQDLSA-N

> <FORMULA>
C42H79NO9

> <MOLECULAR_WEIGHT>
742.092

> <EXACT_MASS>
741.575483128

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.39270384154015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadecanamide

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
8.750669250666668

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.652249813214226

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.058321317608645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
209.9998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.241   0.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.085  -1.409   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.178  -3.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.426  -4.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.270  -6.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.865  -6.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.383  -6.005   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.227  -4.473   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.788  -6.636   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.037  -5.735   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.709  -8.438   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.519  -7.177   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.831  -4.112   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.008   1.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.413   0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.661   1.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.066   0.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.315   1.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.720   0.934   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.969   1.836   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.373   1.205   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.622   2.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.027   1.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.276   2.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.681   1.745   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.929   2.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.334   2.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.583   2.917   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.988   2.286   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.852   2.557   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       1.646   0.754   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.895  -0.147   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.739  -1.679   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.299   0.484   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.548  -0.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.953   0.213   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.202  -0.688   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.607  -0.057   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.855  -0.958   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.260  -0.327   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.509  -1.229   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.914  -0.598   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.163  -1.499   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.568  -0.868   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.816  -1.769   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.221  -1.138   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.470  -2.040   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.875  -1.409   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.124  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.528  -1.679   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.456   2.016   0.000  0.00  0.00           O+0
CONECT    1    2   15   32                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    7                                                            
CONECT   13    6                                                            
CONECT   14    5                                                            
CONECT   15    1   16   31                                                  
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   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   15                                                            
CONECT   32    1   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   52                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   35                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₉NO₉

Average Mass

742.0920 Da

Monoisotopic Mass

741.57548 Da

IUPAC Name

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadecanamide

Traditional Name

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]octadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C\CCCCCCCCC

InChI Identifier

InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1

InChI Key

BLFKVICPDXPVLY-IWNRCQDLSA-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
Anneissia japonica	LOTUS Database	35616633
Comanthus japonica	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	7.21	ALOGPS
logP	8.75	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	210 m³·mol⁻¹	ChemAxon
Polarizability	93.39 Å³	ChemAxon
Number of Rings	1	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

8946624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10771309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-JCer 1 (NP0072174)

MOL for NP0072174 ((+)-JCer 1)

3D MOL for NP0072174 ((+)-JCer 1)

3D SDF for NP0072174 ((+)-JCer 1)

3D-SDF for NP0072174 ((+)-JCer 1)

PDB for NP0072174 ((+)-JCer 1)

3D PDB for NP0072174 ((+)-JCer 1)

SMILES for NP0072174 ((+)-JCer 1)

INCHI for NP0072174 ((+)-JCer 1)

Structure for NP0072174 ((+)-JCer 1)

3D Structure for NP0072174 ((+)-JCer 1)