NP-MRD: Showing NP-Card for PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)) (NP0122231)

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Record Information

Version

2.0

Created at

2022-05-12 08:20:55 UTC

Updated at

2022-05-12 08:20:55 UTC

NP-MRD ID

NP0122231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z))

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI

PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z))
  Mrv1652303302022292D          

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M  END

     RDKit          3D

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    6.7251   -4.4532   -4.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9653   -3.1867   -4.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0359   -1.6742   -4.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -2.1270   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992   -2.3125   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380   -4.7251   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -4.7853   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0371   -5.2427    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964   -3.7128    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0446   -0.5986    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
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 22 23  1  0
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 40107  1  0
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 50125  1  0
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 51127  1  0
 51128  1  0
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 53131  1  0
 53132  1  0
 54133  1  0
 54134  1  0
 55135  1  0
 55136  1  0
 55137  1  0
M  END

PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z))
  Mrv1652303302022292D          

 56 55  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
   35.1998   12.1351    0.0000 C   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
   20.3982   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6841   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9700   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1450   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4309   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7167   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8917   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1776   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4635   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5829    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5829    8.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8688    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1547    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4406    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7265    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0123    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2982    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5841    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8700    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1559    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4417    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0135    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1885    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7603    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0461    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3320    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9038    9.4981    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
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  0  0  0  0
 50 51  1  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
M  END
> <DATABASE_ID>
NP0122231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h8,10,14-17,20,23,43H,5-7,9,11-13,18-19,21-22,24-42H2,1-4H3,(H,49,50)/b10-8-,16-14-,17-15-,23-20-

> <INCHI_KEY>
CLBXOZRFCMIIHL-BQELVSGVSA-N

> <FORMULA>
C45H82NO8P

> <MOLECULAR_WEIGHT>
796.124

> <EXACT_MASS>
795.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.4790670777091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy]({2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
12.017727259515501

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
233.14560000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(18:3(9Z,12Z,15Z)/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      65.706  22.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.281  22.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.615  21.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.282  20.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.949  21.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.616  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.283  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.950  20.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.617  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.077  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.744  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.411  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.871  21.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.538  20.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.205  21.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.665  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.332  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.999  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.355  17.730   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      53.355  16.290   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      52.022  18.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.689  17.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.356  18.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.023  17.730   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.690  18.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.357  17.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.024  18.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.691  17.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.358  18.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.025  17.730   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.692  18.501   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.359  17.730   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.819  17.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.486  18.501   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.153  17.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.819  18.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.486  17.730   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.153  18.501   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.820  17.730   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   17                                                       
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   16                                                  
CONECT   14   13                                                            
CONECT   15    2   36                                                       
CONECT   16   13                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Value	Source
[2-(Dimethylamino)ethoxy]({2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy})phosphinate	Generator

Chemical Formula

C₄₅H₈₂NO₈P

Average Mass

796.1240 Da

Monoisotopic Mass

795.57781 Da

IUPAC Name

[2-(dimethylamino)ethoxy]({2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy})phosphinic acid

Traditional Name

2-(dimethylamino)ethoxy(2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C45H82NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h8,10,14-17,20,23,43H,5-7,9,11-13,18-19,21-22,24-42H2,1-4H3,(H,49,50)/b10-8-,16-14-,17-15-,23-20-

InChI Key

CLBXOZRFCMIIHL-BQELVSGVSA-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	9.1	ALOGPS
logP	12.02	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.6 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	233.15 m³·mol⁻¹	ChemAxon
Polarizability	97.48 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-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)) (NP0122231)

MOL for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

3D MOL for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

3D SDF for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

3D-SDF for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

PDB for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

3D PDB for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

SMILES for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

INCHI for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

Structure for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))

3D Structure for NP0122231 (PE-NMe2(18:3(9Z,12Z,15Z)/20:1(13Z)))