NP-MRD: Showing NP-Card for PE-NMe(20:0/20:1(13Z)) (NP0122252)

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Record Information

Version

2.0

Created at

2022-05-12 08:21:28 UTC

Updated at

2022-05-12 08:21:28 UTC

NP-MRD ID

NP0122252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PE-NMe(20:0/20:1(13Z))

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI

PE-NMe(20:0/20:1(13Z))
  Mrv1652303302022302D          

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M  END

     RDKit          3D

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  -15.8130   -2.3649   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.1849   -0.9325   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.2687    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1317   -4.9789    4.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1651   -7.1405    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -7.8277    3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -6.0332    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -7.2512    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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  2 60  1  0
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  1 57  1  0
  1 58  1  0
  1 59  1  0
M  END

PE-NMe(20:0/20:1(13Z))
  Mrv1652303302022302D          

 57 56  0  0  0  0            999 V2000
   29.3979   11.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4020   10.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3645   11.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6163   10.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1973   11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0562   10.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0598   10.8437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0598   11.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0895   10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8848   10.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6842   11.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4497   10.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2019   11.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9967   10.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3978    9.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9362   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9362   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2221   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5080   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7938   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0797   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3656   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9373   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2232   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5091   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7950   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0809   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3667   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2244   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5103   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7961   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0820   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7847    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7847    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0706    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3565    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6423    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9282    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2141    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5000    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7858    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0717    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3576    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6435    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9294    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3902    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6761    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9620    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5338    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8196    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1055    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  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
  7  9  2  0  0  0  0
  7 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
  2 15  1  0  0  0  0
  4 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0122252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h15,17,44,47H,4-14,16,18-43H2,1-3H3,(H,50,51)/b17-15-

> <INCHI_KEY>
BJTKBMWUKNZGPZ-ICFOKQHNSA-N

> <FORMULA>
C46H90NO8P

> <MOLECULAR_WEIGHT>
816.199

> <EXACT_MASS>
815.64040586

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.6762515597605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(13Z)-icos-13-enoyloxy]-3-(icosanoyloxy)propoxy}[2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.60

> <JCHEM_LOGP>
13.869225170773895

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
233.70310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(13Z)-icos-13-enoyloxy]-3-(icosanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(20:0/20:1(13Z))                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.884  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.972  20.242   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.845  20.242   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.845  21.782   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.702   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.385  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.306  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.194  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.876  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.281  22.830   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.615  21.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.282  20.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.949  21.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.616  20.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.283  21.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.950  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.617  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.284  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.951  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.618  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.285  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.952  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.619  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.286  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.953  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.619  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.286  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.953  20.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.734  17.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.401  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      39.068  17.711   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.735  16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.195  16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.862  17.711   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.529  16.940   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.196  17.711   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.863  16.940   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.530  17.711   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.197  16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   16                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    2   37                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   15   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   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   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

View in JSmol

Synonyms

Value	Source
{2-[(13Z)-icos-13-enoyloxy]-3-(icosanoyloxy)propoxy}[2-(methylamino)ethoxy]phosphinate	Generator

Chemical Formula

C₄₆H₉₀NO₈P

Average Mass

816.1990 Da

Monoisotopic Mass

815.64041 Da

IUPAC Name

{2-[(13Z)-icos-13-enoyloxy]-3-(icosanoyloxy)propoxy}[2-(methylamino)ethoxy]phosphinic acid

Traditional Name

2-[(13Z)-icos-13-enoyloxy]-3-(icosanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h15,17,44,47H,4-14,16,18-43H2,1-3H3,(H,50,51)/b17-15-

InChI Key

BJTKBMWUKNZGPZ-ICFOKQHNSA-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

Not Available

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	9.6	ALOGPS
logP	13.87	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	233.7 m³·mol⁻¹	ChemAxon
Polarizability	103.68 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for PE-NMe(20:0/20:1(13Z)) (NP0122252)

MOL for NP0122252 (PE-NMe(20:0/20:1(13Z)))

3D MOL for NP0122252 (PE-NMe(20:0/20:1(13Z)))

3D SDF for NP0122252 (PE-NMe(20:0/20:1(13Z)))

3D-SDF for NP0122252 (PE-NMe(20:0/20:1(13Z)))

PDB for NP0122252 (PE-NMe(20:0/20:1(13Z)))

3D PDB for NP0122252 (PE-NMe(20:0/20:1(13Z)))

SMILES for NP0122252 (PE-NMe(20:0/20:1(13Z)))

INCHI for NP0122252 (PE-NMe(20:0/20:1(13Z)))

Structure for NP0122252 (PE-NMe(20:0/20:1(13Z)))

3D Structure for NP0122252 (PE-NMe(20:0/20:1(13Z)))