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Showing metabocard for PE-NMe(9D3/13D5) (HMDB0113814)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 00:11:06 UTC
Update Date2022-11-30 19:25:16 UTC
HMDB IDHMDB0113814
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe(9D3/13D5)
DescriptionPE-NMe(9D3/13D5) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(9D3/13D5), in particular, consists of one chain of 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0113814 (PE-NMe(9D3/13D5))


  Mrv1652309091702112D          

 61 62  0  0  1  0            999 V2000
   39.5433   -6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 61  1  6  0  0  0
M  END
Download

3D MOL for HMDB0113814 (PE-NMe(9D3/13D5))

HMDB0113814
     RDKit          3D
PE-NMe(9D3/13D5)
144145  0  0  0  0  0  0  0  0999 V2000
    7.7237   -3.4451   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378   -4.0450   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062   -3.3066   -3.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -1.8647   -2.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -1.2595   -3.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    0.1809   -3.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.6995   -3.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    1.9890   -2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    2.9563   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2831    4.6327   -2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1371    2.5865   -4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8799    4.4025   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    3.3806   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0113814 (PE-NMe(9D3/13D5))


  Mrv1652309091702112D          

 61 62  0  0  1  0            999 V2000
   39.5433   -6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0113814

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO10P/c1-8-10-23-29-44-40(5)41(6)46(59-44)31-24-19-15-13-11-12-14-16-22-27-33-48(51)57-42(37-56-60(52,53)55-35-34-49-7)36-54-47(50)32-26-21-18-17-20-25-30-45-39(4)38(3)43(58-45)28-9-2/h42,49H,8-37H2,1-7H3,(H,52,53)/t42-/m1/s1

> <INCHI_KEY>
BZNVYVTUFPBLMA-HUESYALOSA-N

> <FORMULA>
C48H84NO10P

> <MOLECULAR_WEIGHT>
866.171

> <EXACT_MASS>
865.583284907

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
105.3593791838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
12.470462151811342

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8562099844677986

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536700087

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000002

> <JCHEM_REFRACTIVITY>
242.1665000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0113814 (PE-NMe(9D3/13D5))

HMDB0113814
     RDKit          3D
PE-NMe(9D3/13D5)
144145  0  0  0  0  0  0  0  0999 V2000
    7.7237   -3.4451   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378   -4.0450   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0113814 (PE-NMe(9D3/13D5))

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0      73.814 -11.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.836 -14.023   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.669 -18.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.946 -17.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      67.265 -11.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      63.988 -11.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.840 -24.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      72.283 -11.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.367 -14.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      71.377 -13.022   0.000  0.00  0.00           C+0
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HETATM   12  C   UNK     0      55.636 -15.234   0.000  0.00  0.00           C+0
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HETATM   14  C   UNK     0      54.302 -14.464   0.000  0.00  0.00           C+0
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HETATM   16  C   UNK     0      52.969 -15.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.297 -15.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.631 -14.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      60.971 -15.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.963 -14.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.965 -15.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.635 -14.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      69.846 -12.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      62.304 -14.464   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.630 -15.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.298 -14.464   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.301 -15.234   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.994 -15.591   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      68.941 -14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.296 -14.464   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      63.638 -15.234   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.632 -15.234   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.968 -14.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.840 -21.752   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.610 -20.418   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.633 -14.464   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.967 -16.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.295 -17.086   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.801 -16.766   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      66.639 -12.612   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      65.133 -12.933   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.967 -15.234   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.525 -15.752   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      67.409 -13.946   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.962 -15.234   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      64.972 -14.464   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.966 -14.464   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.634 -15.234   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      48.610 -23.085   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      40.966 -12.924   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      47.634 -16.774   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      44.760 -19.084   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      46.300 -20.624   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      42.299 -15.234   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      47.840 -19.084   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      46.300 -17.544   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      46.300 -14.464   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      27.556 -14.608   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      66.379 -15.091   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0      46.300 -19.084   0.000  0.00  0.00           P+0
HETATM   61  H   UNK     0      43.633 -16.004   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   49                                                            
CONECT    8    1   10                                                       
CONECT    9    2   28                                                       
CONECT   10    8   23                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   19                                                       
CONECT   16   14   22                                                       
CONECT   17   18   20                                                       
CONECT   18   17   21                                                       
CONECT   19   15   24                                                       
CONECT   20   17   25                                                       
CONECT   21   18   26                                                       
CONECT   22   16   27                                                       
CONECT   23   10   29                                                       
CONECT   24   19   31                                                       
CONECT   25   20   30                                                       
CONECT   26   21   32                                                       
CONECT   27   22   33                                                       
CONECT   28    9   43                                                       
CONECT   29   23   44                                                       
CONECT   30   25   45                                                       
CONECT   31   24   46                                                       
CONECT   32   26   47                                                       
CONECT   33   27   48                                                       
CONECT   34   35   49                                                       
CONECT   35   34   55                                                       
CONECT   36   42   54                                                       
CONECT   37   42   56                                                       
CONECT   38    3   39   43                                                  
CONECT   39    4   38   45                                                  
CONECT   40    5   41   44                                                  
CONECT   41    6   40   46                                                  
CONECT   42   36   37   57   61                                             
CONECT   43   28   38   58                                                  
CONECT   44   29   40   59                                                  
CONECT   45   30   39   58                                                  
CONECT   46   31   41   59                                                  
CONECT   47   32   50   54                                                  
CONECT   48   33   51   57                                                  
CONECT   49    7   34                                                       
CONECT   50   47                                                            
CONECT   51   48                                                            
CONECT   52   60                                                            
CONECT   53   60                                                            
CONECT   54   36   47                                                       
CONECT   55   35   60                                                       
CONECT   56   37   60                                                       
CONECT   57   42   48                                                       
CONECT   58   43   45                                                       
CONECT   59   44   46                                                       
CONECT   60   52   53   55   56                                             
CONECT   61   42                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END
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3D PDB for HMDB0113814 (PE-NMe(9D3/13D5))

COMPND    HMDB0113814
HETATM    1  C1  UNL     1       7.724  -3.445  -2.229  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.338  -4.045  -2.239  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.406  -3.307  -3.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.234  -1.865  -2.793  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.280  -1.260  -3.827  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.016   0.181  -3.568  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.919   0.700  -3.053  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.014   1.989  -2.962  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.989   2.956  -2.434  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.310   3.688  -3.543  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.283   4.633  -2.968  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.430   5.414  -4.001  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.122   4.704  -5.066  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.268   3.813  -4.901  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.137   2.587  -4.072  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.323   1.723  -3.981  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.540   1.996  -3.224  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.299   3.239  -3.269  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.817   4.426  -2.531  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.880   4.402  -1.046  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.189   3.381  -0.281  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.915   2.446   0.223  1.00  0.00           O  
HETATM   23  O3  UNL     1      -2.838   3.301  -0.030  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.362   2.193   0.778  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.923   2.743   2.089  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.361   1.881   2.974  1.00  0.00           O  
HETATM   27  C23 UNL     1      -0.144   1.340   3.137  1.00  0.00           C  
HETATM   28  O5  UNL     1       0.774   1.683   2.331  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.256   0.372   4.174  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.908  -0.217   4.947  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.879  -0.972   4.017  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.211  -2.140   3.398  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.848  -3.293   4.270  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.906  -4.164   4.751  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.044  -3.983   5.574  1.00  0.00           C  
HETATM   36  C31 UNL     1      -3.159  -3.697   6.988  1.00  0.00           C  
HETATM   37  C32 UNL     1      -2.635  -2.463   7.532  1.00  0.00           C  
HETATM   38  O6  UNL     1      -3.432  -1.415   7.765  1.00  0.00           O  
HETATM   39  C33 UNL     1      -2.793  -0.408   8.253  1.00  0.00           C  
HETATM   40  C34 UNL     1      -3.370   0.902   8.626  1.00  0.00           C  
HETATM   41  C35 UNL     1      -3.185   1.988   7.619  1.00  0.00           C  
HETATM   42  C36 UNL     1      -3.885   1.628   6.301  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.472  -0.780   8.363  1.00  0.00           C  
HETATM   44  C38 UNL     1      -0.386   0.084   8.883  1.00  0.00           C  
HETATM   45  C39 UNL     1      -1.385  -2.069   7.911  1.00  0.00           C  
HETATM   46  C40 UNL     1      -0.168  -2.891   7.869  1.00  0.00           C  
HETATM   47  C41 UNL     1      -1.346   1.469  -0.007  1.00  0.00           C  
HETATM   48  O7  UNL     1      -0.968   0.301   0.601  1.00  0.00           O  
HETATM   49  P1  UNL     1       0.178  -0.562  -0.286  1.00  0.00           P  
HETATM   50  O8  UNL     1       1.475   0.158  -0.248  1.00  0.00           O  
HETATM   51  O9  UNL     1       0.410  -2.121   0.287  1.00  0.00           O  
HETATM   52  O10 UNL     1      -0.426  -0.721  -1.872  1.00  0.00           O  
HETATM   53  C42 UNL     1      -0.047  -1.956  -2.411  1.00  0.00           C  
HETATM   54  C43 UNL     1      -0.601  -2.057  -3.812  1.00  0.00           C  
HETATM   55  N1  UNL     1      -2.049  -1.964  -3.823  1.00  0.00           N  
HETATM   56  C44 UNL     1      -2.456  -2.075  -5.228  1.00  0.00           C  
HETATM   57  C45 UNL     1       4.240   2.390  -3.438  1.00  0.00           C  
HETATM   58  C46 UNL     1       4.791   3.772  -3.531  1.00  0.00           C  
HETATM   59  C47 UNL     1       4.890   1.213  -3.832  1.00  0.00           C  
HETATM   60  C48 UNL     1       6.245   1.190  -4.406  1.00  0.00           C  
HETATM   61  H1  UNL     1       7.729  -2.451  -1.753  1.00  0.00           H  
HETATM   62  H2  UNL     1       8.192  -3.439  -3.234  1.00  0.00           H  
HETATM   63  H3  UNL     1       8.360  -4.110  -1.601  1.00  0.00           H  
HETATM   64  H4  UNL     1       6.429  -5.111  -2.526  1.00  0.00           H  
HETATM   65  H5  UNL     1       5.985  -4.028  -1.187  1.00  0.00           H  
HETATM   66  H6  UNL     1       5.752  -3.466  -4.209  1.00  0.00           H  
HETATM   67  H7  UNL     1       4.414  -3.825  -3.091  1.00  0.00           H  
HETATM   68  H8  UNL     1       6.159  -1.304  -2.714  1.00  0.00           H  
HETATM   69  H9  UNL     1       4.699  -1.805  -1.822  1.00  0.00           H  
HETATM   70  H10 UNL     1       4.763  -1.435  -4.820  1.00  0.00           H  
HETATM   71  H11 UNL     1       3.326  -1.832  -3.843  1.00  0.00           H  
HETATM   72  H12 UNL     1       1.278   2.425  -1.774  1.00  0.00           H  
HETATM   73  H13 UNL     1       2.507   3.714  -1.810  1.00  0.00           H  
HETATM   74  H14 UNL     1       2.009   4.296  -4.151  1.00  0.00           H  
HETATM   75  H15 UNL     1       0.861   2.954  -4.243  1.00  0.00           H  
HETATM   76  H16 UNL     1       0.946   5.376  -2.351  1.00  0.00           H  
HETATM   77  H17 UNL     1      -0.341   4.137  -2.245  1.00  0.00           H  
HETATM   78  H18 UNL     1       0.210   6.266  -4.393  1.00  0.00           H  
HETATM   79  H19 UNL     1      -1.230   6.010  -3.426  1.00  0.00           H  
HETATM   80  H20 UNL     1      -0.312   4.099  -5.636  1.00  0.00           H  
HETATM   81  H21 UNL     1      -1.341   5.488  -5.893  1.00  0.00           H  
HETATM   82  H22 UNL     1      -3.253   4.337  -4.850  1.00  0.00           H  
HETATM   83  H23 UNL     1      -2.368   3.337  -6.003  1.00  0.00           H  
HETATM   84  H24 UNL     1      -1.799   2.817  -3.013  1.00  0.00           H  
HETATM   85  H25 UNL     1      -1.314   1.968  -4.560  1.00  0.00           H  
HETATM   86  H26 UNL     1      -3.601   1.407  -5.069  1.00  0.00           H  
HETATM   87  H27 UNL     1      -2.968   0.674  -3.612  1.00  0.00           H  
HETATM   88  H28 UNL     1      -4.367   1.633  -2.145  1.00  0.00           H  
HETATM   89  H29 UNL     1      -5.332   1.175  -3.534  1.00  0.00           H  
HETATM   90  H30 UNL     1      -6.393   3.073  -2.955  1.00  0.00           H  
HETATM   91  H31 UNL     1      -5.411   3.523  -4.371  1.00  0.00           H  
HETATM   92  H32 UNL     1      -3.821   4.823  -2.817  1.00  0.00           H  
HETATM   93  H33 UNL     1      -5.530   5.275  -2.836  1.00  0.00           H  
HETATM   94  H34 UNL     1      -4.556   5.444  -0.715  1.00  0.00           H  
HETATM   95  H35 UNL     1      -5.978   4.356  -0.789  1.00  0.00           H  
HETATM   96  H36 UNL     1      -3.254   1.532   1.035  1.00  0.00           H  
HETATM   97  H37 UNL     1      -1.164   3.576   1.827  1.00  0.00           H  
HETATM   98  H38 UNL     1      -2.760   3.362   2.562  1.00  0.00           H  
HETATM   99  H39 UNL     1       0.931   0.888   4.921  1.00  0.00           H  
HETATM  100  H40 UNL     1       0.826  -0.439   3.718  1.00  0.00           H  
HETATM  101  H41 UNL     1      -0.473  -0.955   5.651  1.00  0.00           H  
HETATM  102  H42 UNL     1      -1.399   0.580   5.495  1.00  0.00           H  
HETATM  103  H43 UNL     1      -2.117  -0.263   3.199  1.00  0.00           H  
HETATM  104  H44 UNL     1      -2.820  -1.173   4.539  1.00  0.00           H  
HETATM  105  H45 UNL     1      -1.895  -2.471   2.551  1.00  0.00           H  
HETATM  106  H46 UNL     1      -0.273  -1.804   2.902  1.00  0.00           H  
HETATM  107  H47 UNL     1      -0.144  -3.928   3.634  1.00  0.00           H  
HETATM  108  H48 UNL     1      -0.160  -2.886   5.051  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.417  -5.177   5.117  1.00  0.00           H  
HETATM  110  H50 UNL     1      -2.332  -4.632   3.735  1.00  0.00           H  
HETATM  111  H51 UNL     1      -3.797  -3.282   4.978  1.00  0.00           H  
HETATM  112  H52 UNL     1      -3.701  -4.967   5.419  1.00  0.00           H  
HETATM  113  H53 UNL     1      -2.790  -4.592   7.627  1.00  0.00           H  
HETATM  114  H54 UNL     1      -4.279  -3.745   7.297  1.00  0.00           H  
HETATM  115  H55 UNL     1      -4.475   0.820   8.807  1.00  0.00           H  
HETATM  116  H56 UNL     1      -2.961   1.195   9.629  1.00  0.00           H  
HETATM  117  H57 UNL     1      -2.100   2.190   7.409  1.00  0.00           H  
HETATM  118  H58 UNL     1      -3.689   2.891   7.996  1.00  0.00           H  
HETATM  119  H59 UNL     1      -3.775   0.541   6.080  1.00  0.00           H  
HETATM  120  H60 UNL     1      -4.951   1.913   6.376  1.00  0.00           H  
HETATM  121  H61 UNL     1      -3.428   2.265   5.521  1.00  0.00           H  
HETATM  122  H62 UNL     1      -0.812   0.686   9.700  1.00  0.00           H  
HETATM  123  H63 UNL     1      -0.040   0.790   8.100  1.00  0.00           H  
HETATM  124  H64 UNL     1       0.412  -0.574   9.281  1.00  0.00           H  
HETATM  125  H65 UNL     1       0.197  -3.202   8.868  1.00  0.00           H  
HETATM  126  H66 UNL     1      -0.281  -3.814   7.272  1.00  0.00           H  
HETATM  127  H67 UNL     1       0.657  -2.274   7.419  1.00  0.00           H  
HETATM  128  H68 UNL     1      -0.390   2.076  -0.114  1.00  0.00           H  
HETATM  129  H69 UNL     1      -1.676   1.252  -1.058  1.00  0.00           H  
HETATM  130  H70 UNL     1       1.337  -2.259   0.637  1.00  0.00           H  
HETATM  131  H71 UNL     1       1.019  -2.165  -2.355  1.00  0.00           H  
HETATM  132  H72 UNL     1      -0.581  -2.737  -1.796  1.00  0.00           H  
HETATM  133  H73 UNL     1      -0.224  -1.207  -4.440  1.00  0.00           H  
HETATM  134  H74 UNL     1      -0.275  -2.980  -4.327  1.00  0.00           H  
HETATM  135  H75 UNL     1      -2.478  -2.778  -3.314  1.00  0.00           H  
HETATM  136  H76 UNL     1      -2.020  -2.997  -5.660  1.00  0.00           H  
HETATM  137  H77 UNL     1      -3.550  -2.172  -5.341  1.00  0.00           H  
HETATM  138  H78 UNL     1      -2.130  -1.198  -5.805  1.00  0.00           H  
HETATM  139  H79 UNL     1       4.611   4.235  -4.517  1.00  0.00           H  
HETATM  140  H80 UNL     1       5.888   3.729  -3.326  1.00  0.00           H  
HETATM  141  H81 UNL     1       4.260   4.379  -2.772  1.00  0.00           H  
HETATM  142  H82 UNL     1       6.522   0.223  -4.839  1.00  0.00           H  
HETATM  143  H83 UNL     1       6.971   1.557  -3.652  1.00  0.00           H  
HETATM  144  H84 UNL     1       6.284   1.931  -5.254  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   59   59
CONECT    7    8
CONECT    8    9   57   57
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   94   95
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   47   96
CONECT   25   26   97   98
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   99  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34  107  108
CONECT   34   35  109  110
CONECT   35   36  111  112
CONECT   36   37  113  114
CONECT   37   38   45   45
CONECT   38   39
CONECT   39   40   43   43
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42  119  120  121
CONECT   43   44   45
CONECT   44  122  123  124
CONECT   45   46
CONECT   46  125  126  127
CONECT   47   48  128  129
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  130
CONECT   52   53
CONECT   53   54  131  132
CONECT   54   55  133  134
CONECT   55   56  135
CONECT   56  136  137  138
CONECT   57   58   59
CONECT   58  139  140  141
CONECT   59   60
CONECT   60  142  143  144
END
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SMILES for HMDB0113814 (PE-NMe(9D3/13D5))

[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
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INCHI for HMDB0113814 (PE-NMe(9D3/13D5))

InChI=1S/C48H84NO10P/c1-8-10-23-29-44-40(5)41(6)46(59-44)31-24-19-15-13-11-12-14-16-22-27-33-48(51)57-42(37-56-60(52,53)55-35-34-49-7)36-54-47(50)32-26-21-18-17-20-25-30-45-39(4)38(3)43(58-45)28-9-2/h42,49H,8-37H2,1-7H3,(H,52,53)/t42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinateGenerator
PE-NMe(DiMe(9,3)/DiMe(13,5))SMPDB
MMPE(9D3/13D5)SMPDB
MMPE(DiMe(9,3)/DiMe(13,5))SMPDB
monomethylphosphatidylethanolamineSMPDB
N-monomethylphosphatidylethanolamineSMPDB
phosphatidyl-N-methylethanolamineSMPDB
PE-NMe(9D3/13D5)SMPDB
Chemical FormulaC48H84NO10P
Average Molecular Weight866.171
Monoisotopic Molecular Weight865.583284907
IUPAC Name[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
InChI Identifier
InChI=1S/C48H84NO10P/c1-8-10-23-29-44-40(5)41(6)46(59-44)31-24-19-15-13-11-12-14-16-22-27-33-48(51)57-42(37-56-60(52,53)55-35-34-49-7)36-54-47(50)32-26-21-18-17-20-25-30-45-39(4)38(3)43(58-45)28-9-2/h42,49H,8-37H2,1-7H3,(H,52,53)/t42-/m1/s1
InChI KeyBZNVYVTUFPBLMA-HUESYALOSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentMonomethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Monomethylphosphatidylethanolamine
  • Furanoid fatty acid
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.69ALOGPS
logP12.47ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area146.67 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity242.17 m³·mol⁻¹ChemAxon
Polarizability105.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+304.50331661259
DarkChem[M-H]-290.60431661259
DeepCCS[M+H]+293.58130932474
DeepCCS[M-H]-291.27730932474
DeepCCS[M-2H]-324.6130932474
DeepCCS[M+Na]+299.32130932474
AllCCS[M+H]+279.932859911
AllCCS[M+H-H2O]+279.732859911
AllCCS[M+NH4]+280.032859911
AllCCS[M+Na]+280.032859911
AllCCS[M-H]-270.432859911
AllCCS[M+Na-2H]-277.932859911
AllCCS[M+HCOO]-286.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe(9D3/13D5)[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15448.5Standard polar33892256
PE-NMe(9D3/13D5)[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15334.9Standard non polar33892256
PE-NMe(9D3/13D5)[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15748.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(9D3/13D5) 10V, Negative-QTOFsplash10-0imi-5500100290-b8dd2ce4be64bda44e5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(9D3/13D5) 20V, Negative-QTOFsplash10-004l-9724300010-a371b5643f3b2e3eb0592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(9D3/13D5) 40V, Negative-QTOFsplash10-004i-9000000000-31c8ef4a3b1beefeb8cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(9D3/13D5) 10V, Positive-QTOFsplash10-066r-4200001590-67568fd3c2607002af772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(9D3/13D5) 20V, Positive-QTOFsplash10-0aba-9801004550-251b0b3dd3e4e397e3452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(9D3/13D5) 40V, Positive-QTOFsplash10-0a4i-9210000000-05d3de98455ed8a4d0e92021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available