Hmdb loader

Showing metabocard for PE-NMe2(11D5/11D3) (HMDB0114669)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:20:34 UTC
Update Date2022-11-30 19:25:51 UTC
HMDB IDHMDB0114669
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(11D5/11D3)
DescriptionPE-NMe2(11D5/11D3) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines 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-NMe2(11D5/11D3), in particular, consists of one chain of 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid at the C-1 position and one chain of 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoic 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
Data?1563873506
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114669 (PE-NMe2(11D5/11D3))


  Mrv1652309091704202D          

 62 63  0  0  1  0            999 V2000
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   12.2334   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 62  1  6  0  0  0
M  END
Download

3D MOL for HMDB0114669 (PE-NMe2(11D5/11D3))

HMDB0114669
     RDKit          3D
PE-NMe2(11D5/11D3)
147148  0  0  0  0  0  0  0  0999 V2000
   12.3852   -5.6385   -3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213   -6.2923   -2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0020   -5.8429   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6034   -6.2108   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2103   -5.8543    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3617   -4.3970    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672   -3.5204    1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758   -2.3075    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001   -1.0972    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909   -0.3326   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480    0.8889   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703    0.4898   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.6929   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.3269   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.4314   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.1215   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    0.8065   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2404    2.4859   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    3.5631   -1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.3117   -0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1191   -2.3287    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0041   -1.1741    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8363   -4.1828    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0420   -4.6630   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9028   -5.4975   -4.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4847   -6.3027   -3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1769   -7.3992   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3791   -6.0494   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7110   -6.3340   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3851   -7.2857   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287   -5.6066   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8557   -1.4555    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1199   -0.4587    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643   -0.9956   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2872   -0.0926   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    1.5604    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5192    1.4525   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6076    0.0258    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    2.2857   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    2.3382    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    2.3361   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.9309    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0676    1.9809    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0114669 (PE-NMe2(11D5/11D3))


  Mrv1652309091704202D          

 62 63  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0114669

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C49H86NO10P/c1-9-11-24-30-45-41(5)42(6)47(60-45)32-26-21-16-12-14-18-22-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50(7)8)58-49(52)34-28-23-19-15-13-17-20-25-31-46-40(4)39(3)44(59-46)29-10-2/h43H,9-38H2,1-8H3,(H,53,54)/t43-/m1/s1

> <INCHI_KEY>
UHYZGXYOGHSJBE-VZUYHUTRSA-N

> <FORMULA>
C49H86NO10P

> <MOLECULAR_WEIGHT>
880.198

> <EXACT_MASS>
879.598934971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
109.36531327680481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
12.593866519889982

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560931544893977

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072543255

> <JCHEM_POLAR_SURFACE_AREA>
137.88000000000002

> <JCHEM_REFRACTIVITY>
247.46120000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0114669 (PE-NMe2(11D5/11D3))

HMDB0114669
     RDKit          3D
PE-NMe2(11D5/11D3)
147148  0  0  0  0  0  0  0  0999 V2000
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M  END
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PDB for HMDB0114669 (PE-NMe2(11D5/11D3))

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      41.117  -6.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.427  -5.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      72.283 -11.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.367 -14.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      71.377 -13.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      58.303 -15.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.631 -14.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      56.970 -14.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.965 -15.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      59.637 -14.464   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      55.636 -15.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.298 -14.464   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      60.971 -15.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      54.302 -14.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.632 -15.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      69.846 -12.861   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      62.304 -14.464   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      52.969 -15.234   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.966 -14.464   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.994 -15.591   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.941 -14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.296 -14.464   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      63.638 -15.234   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.635 -14.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.299 -15.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.427  -7.947   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.657  -9.280   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      47.634 -15.234   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.300 -12.924   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.295 -17.086   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.801 -16.766   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      66.639 -12.612   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      65.133 -12.933   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.300 -14.464   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.525 -15.752   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      67.409 -13.946   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.962 -15.234   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      64.972 -14.464   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.301 -15.234   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.633 -14.464   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      42.657  -6.613   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      50.301 -16.774   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      43.633 -12.924   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      46.507 -10.614   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      44.967  -9.074   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      48.968 -14.464   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      43.427 -10.614   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      44.967 -12.154   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      44.967 -15.234   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      27.556 -14.608   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      66.379 -15.091   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      44.967 -10.614   0.000  0.00  0.00           P+0
HETATM   62  H   UNK     0      47.634 -13.694   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   50                                                            
CONECT    8   50                                                            
CONECT    9    1   11                                                       
CONECT   10    2   29                                                       
CONECT   11    9   24                                                       
CONECT   12   14   16                                                       
CONECT   13   15   17                                                       
CONECT   14   12   18                                                       
CONECT   15   13   19                                                       
CONECT   16   12   21                                                       
CONECT   17   13   20                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   17   25                                                       
CONECT   21   16   26                                                       
CONECT   22   18   27                                                       
CONECT   23   19   28                                                       
CONECT   24   11   30                                                       
CONECT   25   20   31                                                       
CONECT   26   21   32                                                       
CONECT   27   22   33                                                       
CONECT   28   23   34                                                       
CONECT   29   10   44                                                       
CONECT   30   24   45                                                       
CONECT   31   25   46                                                       
CONECT   32   26   47                                                       
CONECT   33   27   48                                                       
CONECT   34   28   49                                                       
CONECT   35   36   50                                                       
CONECT   36   35   56                                                       
CONECT   37   43   55                                                       
CONECT   38   43   57                                                       
CONECT   39    3   40   44                                                  
CONECT   40    4   39   46                                                  
CONECT   41    5   42   45                                                  
CONECT   42    6   41   47                                                  
CONECT   43   37   38   58   62                                             
CONECT   44   29   39   59                                                  
CONECT   45   30   41   60                                                  
CONECT   46   31   40   59                                                  
CONECT   47   32   42   60                                                  
CONECT   48   33   51   55                                                  
CONECT   49   34   52   58                                                  
CONECT   50    7    8   35                                                  
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   61                                                            
CONECT   54   61                                                            
CONECT   55   37   48                                                       
CONECT   56   36   61                                                       
CONECT   57   38   61                                                       
CONECT   58   43   49                                                       
CONECT   59   44   46                                                       
CONECT   60   45   47                                                       
CONECT   61   53   54   56   57                                             
CONECT   62   43                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END
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3D PDB for HMDB0114669 (PE-NMe2(11D5/11D3))

COMPND    HMDB0114669
HETATM    1  C1  UNL     1      12.385  -5.638  -3.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.321  -6.292  -2.246  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.002  -5.843  -0.816  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.603  -6.211  -0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.210  -5.854   0.956  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.362  -4.397   1.170  1.00  0.00           C  
HETATM    7  O1  UNL     1      10.367  -3.520   1.041  1.00  0.00           O  
HETATM    8  C7  UNL     1      10.776  -2.307   1.280  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.900  -1.097   1.216  1.00  0.00           C  
HETATM   10  C9  UNL     1      10.191  -0.333  -0.049  1.00  0.00           C  
HETATM   11  C10 UNL     1       9.348   0.889  -0.158  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.870   0.490  -0.183  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.007   1.693  -0.322  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.517   1.327  -0.337  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.227   0.431  -1.478  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.870  -0.122  -1.679  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.741   0.806  -1.810  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.345   1.508  -0.566  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.240   2.486  -0.853  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.526   3.563  -1.488  1.00  0.00           O  
HETATM   21  O3  UNL     1      -0.080   2.312  -0.479  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.003   3.324  -0.817  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.382   3.016  -0.357  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.295   4.252  -0.657  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.761   5.316   0.073  1.00  0.00           O  
HETATM   26  P1  UNL     1      -3.605   6.744  -0.126  1.00  0.00           P  
HETATM   27  O5  UNL     1      -3.747   7.373   1.264  1.00  0.00           O  
HETATM   28  O6  UNL     1      -5.147   6.453  -0.700  1.00  0.00           O  
HETATM   29  O7  UNL     1      -2.749   7.867  -1.057  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.078   9.167  -0.744  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.241  10.072  -1.644  1.00  0.00           C  
HETATM   32  N1  UNL     1      -2.554  11.452  -1.349  1.00  0.00           N  
HETATM   33  C24 UNL     1      -1.761  12.311  -2.211  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.266  11.701   0.045  1.00  0.00           C  
HETATM   35  O8  UNL     1      -2.482   2.840   1.030  1.00  0.00           O  
HETATM   36  C26 UNL     1      -3.229   1.735   1.587  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.724   1.029   0.696  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.278   1.640   3.024  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.946   0.515   3.666  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.418  -0.839   3.540  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.411  -1.545   2.260  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.789  -1.802   1.675  1.00  0.00           C  
HETATM   43  C32 UNL     1      -5.606  -2.676   2.611  1.00  0.00           C  
HETATM   44  C33 UNL     1      -6.984  -2.978   2.087  1.00  0.00           C  
HETATM   45  C34 UNL     1      -7.777  -1.726   1.893  1.00  0.00           C  
HETATM   46  C35 UNL     1      -9.163  -2.065   1.377  1.00  0.00           C  
HETATM   47  C36 UNL     1      -9.159  -2.783   0.071  1.00  0.00           C  
HETATM   48  C37 UNL     1     -10.585  -3.047  -0.318  1.00  0.00           C  
HETATM   49  O10 UNL     1     -11.197  -4.215  -0.216  1.00  0.00           O  
HETATM   50  C38 UNL     1     -12.436  -4.144  -0.631  1.00  0.00           C  
HETATM   51  C39 UNL     1     -13.393  -5.286  -0.646  1.00  0.00           C  
HETATM   52  C40 UNL     1     -13.575  -5.838  -2.048  1.00  0.00           C  
HETATM   53  C41 UNL     1     -14.561  -6.987  -1.954  1.00  0.00           C  
HETATM   54  C42 UNL     1     -12.703  -2.851  -1.046  1.00  0.00           C  
HETATM   55  C43 UNL     1     -13.978  -2.307  -1.592  1.00  0.00           C  
HETATM   56  C44 UNL     1     -11.514  -2.173  -0.838  1.00  0.00           C  
HETATM   57  C45 UNL     1     -11.281  -0.735  -1.131  1.00  0.00           C  
HETATM   58  C46 UNL     1      12.119  -2.329   1.594  1.00  0.00           C  
HETATM   59  C47 UNL     1      13.004  -1.174   1.938  1.00  0.00           C  
HETATM   60  C48 UNL     1      12.478  -3.669   1.520  1.00  0.00           C  
HETATM   61  C49 UNL     1      13.836  -4.183   1.812  1.00  0.00           C  
HETATM   62  H1  UNL     1      12.042  -4.663  -2.797  1.00  0.00           H  
HETATM   63  H2  UNL     1      12.903  -5.498  -4.170  1.00  0.00           H  
HETATM   64  H3  UNL     1      11.485  -6.303  -3.316  1.00  0.00           H  
HETATM   65  H4  UNL     1      13.177  -7.399  -2.247  1.00  0.00           H  
HETATM   66  H5  UNL     1      14.379  -6.049  -2.410  1.00  0.00           H  
HETATM   67  H6  UNL     1      13.159  -4.737  -0.822  1.00  0.00           H  
HETATM   68  H7  UNL     1      13.711  -6.334  -0.151  1.00  0.00           H  
HETATM   69  H8  UNL     1      11.385  -7.286  -0.679  1.00  0.00           H  
HETATM   70  H9  UNL     1      10.929  -5.607  -1.125  1.00  0.00           H  
HETATM   71  H10 UNL     1      11.928  -6.383   1.639  1.00  0.00           H  
HETATM   72  H11 UNL     1      10.187  -6.207   1.217  1.00  0.00           H  
HETATM   73  H12 UNL     1       8.856  -1.455   1.204  1.00  0.00           H  
HETATM   74  H13 UNL     1      10.120  -0.459   2.096  1.00  0.00           H  
HETATM   75  H14 UNL     1       9.964  -0.996  -0.936  1.00  0.00           H  
HETATM   76  H15 UNL     1      11.287  -0.093  -0.045  1.00  0.00           H  
HETATM   77  H16 UNL     1       9.560   1.560   0.701  1.00  0.00           H  
HETATM   78  H17 UNL     1       9.519   1.452  -1.097  1.00  0.00           H  
HETATM   79  H18 UNL     1       7.796  -0.242  -1.002  1.00  0.00           H  
HETATM   80  H19 UNL     1       7.608   0.026   0.810  1.00  0.00           H  
HETATM   81  H20 UNL     1       7.190   2.286  -1.230  1.00  0.00           H  
HETATM   82  H21 UNL     1       7.207   2.338   0.578  1.00  0.00           H  
HETATM   83  H22 UNL     1       5.002   2.336  -0.536  1.00  0.00           H  
HETATM   84  H23 UNL     1       5.202   0.931   0.618  1.00  0.00           H  
HETATM   85  H24 UNL     1       5.595   0.888  -2.458  1.00  0.00           H  
HETATM   86  H25 UNL     1       5.914  -0.491  -1.421  1.00  0.00           H  
HETATM   87  H26 UNL     1       3.849  -0.831  -2.574  1.00  0.00           H  
HETATM   88  H27 UNL     1       3.661  -0.781  -0.778  1.00  0.00           H  
HETATM   89  H28 UNL     1       2.934   1.588  -2.627  1.00  0.00           H  
HETATM   90  H29 UNL     1       1.844   0.256  -2.262  1.00  0.00           H  
HETATM   91  H30 UNL     1       1.804   0.697   0.062  1.00  0.00           H  
HETATM   92  H31 UNL     1       3.068   1.981   0.061  1.00  0.00           H  
HETATM   93  H32 UNL     1      -0.991   3.456  -1.933  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.635   4.288  -0.353  1.00  0.00           H  
HETATM   95  H34 UNL     1      -2.838   2.226  -0.967  1.00  0.00           H  
HETATM   96  H35 UNL     1      -3.356   4.428  -1.734  1.00  0.00           H  
HETATM   97  H36 UNL     1      -4.294   4.019  -0.243  1.00  0.00           H  
HETATM   98  H37 UNL     1      -5.851   6.559  -0.001  1.00  0.00           H  
HETATM   99  H38 UNL     1      -2.996   9.441   0.305  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.149   9.324  -1.053  1.00  0.00           H  
HETATM  101  H40 UNL     1      -1.150   9.878  -1.465  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.427   9.852  -2.711  1.00  0.00           H  
HETATM  103  H42 UNL     1      -0.689  12.116  -1.940  1.00  0.00           H  
HETATM  104  H43 UNL     1      -2.033  13.369  -2.092  1.00  0.00           H  
HETATM  105  H44 UNL     1      -1.896  11.935  -3.247  1.00  0.00           H  
HETATM  106  H45 UNL     1      -3.192  11.450   0.615  1.00  0.00           H  
HETATM  107  H46 UNL     1      -2.022  12.758   0.267  1.00  0.00           H  
HETATM  108  H47 UNL     1      -1.472  11.004   0.398  1.00  0.00           H  
HETATM  109  H48 UNL     1      -2.203   1.647   3.450  1.00  0.00           H  
HETATM  110  H49 UNL     1      -3.717   2.644   3.377  1.00  0.00           H  
HETATM  111  H50 UNL     1      -4.201   0.755   4.764  1.00  0.00           H  
HETATM  112  H51 UNL     1      -5.032   0.519   3.239  1.00  0.00           H  
HETATM  113  H52 UNL     1      -2.312  -0.834   3.889  1.00  0.00           H  
HETATM  114  H53 UNL     1      -3.861  -1.504   4.374  1.00  0.00           H  
HETATM  115  H54 UNL     1      -2.756  -1.134   1.520  1.00  0.00           H  
HETATM  116  H55 UNL     1      -2.989  -2.605   2.436  1.00  0.00           H  
HETATM  117  H56 UNL     1      -4.645  -2.368   0.735  1.00  0.00           H  
HETATM  118  H57 UNL     1      -5.330  -0.878   1.437  1.00  0.00           H  
HETATM  119  H58 UNL     1      -5.080  -3.613   2.829  1.00  0.00           H  
HETATM  120  H59 UNL     1      -5.667  -2.122   3.592  1.00  0.00           H  
HETATM  121  H60 UNL     1      -6.859  -3.510   1.115  1.00  0.00           H  
HETATM  122  H61 UNL     1      -7.564  -3.611   2.813  1.00  0.00           H  
HETATM  123  H62 UNL     1      -7.303  -0.950   1.283  1.00  0.00           H  
HETATM  124  H63 UNL     1      -7.939  -1.279   2.918  1.00  0.00           H  
HETATM  125  H64 UNL     1      -9.619  -2.751   2.143  1.00  0.00           H  
HETATM  126  H65 UNL     1      -9.811  -1.184   1.309  1.00  0.00           H  
HETATM  127  H66 UNL     1      -8.742  -2.084  -0.698  1.00  0.00           H  
HETATM  128  H67 UNL     1      -8.560  -3.700   0.043  1.00  0.00           H  
HETATM  129  H68 UNL     1     -14.353  -4.980  -0.211  1.00  0.00           H  
HETATM  130  H69 UNL     1     -13.025  -6.129  -0.026  1.00  0.00           H  
HETATM  131  H70 UNL     1     -12.609  -6.304  -2.403  1.00  0.00           H  
HETATM  132  H71 UNL     1     -13.869  -5.069  -2.761  1.00  0.00           H  
HETATM  133  H72 UNL     1     -14.316  -7.549  -1.026  1.00  0.00           H  
HETATM  134  H73 UNL     1     -15.562  -6.527  -1.807  1.00  0.00           H  
HETATM  135  H74 UNL     1     -14.513  -7.640  -2.852  1.00  0.00           H  
HETATM  136  H75 UNL     1     -14.816  -2.977  -1.311  1.00  0.00           H  
HETATM  137  H76 UNL     1     -13.872  -2.176  -2.685  1.00  0.00           H  
HETATM  138  H77 UNL     1     -14.199  -1.295  -1.189  1.00  0.00           H  
HETATM  139  H78 UNL     1     -10.195  -0.601  -1.309  1.00  0.00           H  
HETATM  140  H79 UNL     1     -11.914  -0.406  -1.960  1.00  0.00           H  
HETATM  141  H80 UNL     1     -11.510  -0.192  -0.175  1.00  0.00           H  
HETATM  142  H81 UNL     1      12.447  -0.331   2.345  1.00  0.00           H  
HETATM  143  H82 UNL     1      13.745  -1.548   2.701  1.00  0.00           H  
HETATM  144  H83 UNL     1      13.536  -0.862   0.997  1.00  0.00           H  
HETATM  145  H84 UNL     1      13.854  -5.271   1.996  1.00  0.00           H  
HETATM  146  H85 UNL     1      14.501  -3.904   0.982  1.00  0.00           H  
HETATM  147  H86 UNL     1      14.195  -3.658   2.745  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   60   60
CONECT    7    8
CONECT    8    9   58   58
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   93   94
CONECT   23   24   35   95
CONECT   24   25   96   97
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   98
CONECT   29   30
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33   34
CONECT   33  103  104  105
CONECT   34  106  107  108
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42  115  116
CONECT   42   43  117  118
CONECT   43   44  119  120
CONECT   44   45  121  122
CONECT   45   46  123  124
CONECT   46   47  125  126
CONECT   47   48  127  128
CONECT   48   49   56   56
CONECT   49   50
CONECT   50   51   54   54
CONECT   51   52  129  130
CONECT   52   53  131  132
CONECT   53  133  134  135
CONECT   54   55   56
CONECT   55  136  137  138
CONECT   56   57
CONECT   57  139  140  141
CONECT   58   59   60
CONECT   59  142  143  144
CONECT   60   61
CONECT   61  145  146  147
END
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SMILES for HMDB0114669 (PE-NMe2(11D5/11D3))

[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCC)O1
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INCHI for HMDB0114669 (PE-NMe2(11D5/11D3))

InChI=1S/C49H86NO10P/c1-9-11-24-30-45-41(5)42(6)47(60-45)32-26-21-16-12-14-18-22-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50(7)8)58-49(52)34-28-23-19-15-13-17-20-25-31-46-40(4)39(3)44(59-46)29-10-2/h43H,9-38H2,1-8H3,(H,53,54)/t43-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinateGenerator
PE-NMe2(DiMe(11,5)/DiMe(11,3))SMPDB
DMPE(11D5/11D3)SMPDB
DMPE(DiMe(11,5)/DiMe(11,3))SMPDB
dimethylphosphatidylethanolamineSMPDB
N-dimethylphosphatidylethanolamineSMPDB
phosphatidyl-N-dimethylethanolamineSMPDB
phosphatidyl-N,N-dimethylethanolamineSMPDB
PE-NMe2(11D5/11D3)SMPDB
Chemical FormulaC49H86NO10P
Average Molecular Weight880.198
Monoisotopic Molecular Weight879.598934971
IUPAC Name[(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCC)O1
InChI Identifier
InChI=1S/C49H86NO10P/c1-9-11-24-30-45-41(5)42(6)47(60-45)32-26-21-16-12-14-18-22-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50(7)8)58-49(52)34-28-23-19-15-13-17-20-25-31-46-40(4)39(3)44(59-46)29-10-2/h43H,9-38H2,1-8H3,(H,53,54)/t43-/m1/s1
InChI KeyUHYZGXYOGHSJBE-VZUYHUTRSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine 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 ParentDimethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Dimethylphosphatidylethanolamine
  • 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
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP7.89ALOGPS
logP12.59ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area137.88 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity247.46 m³·mol⁻¹ChemAxon
Polarizability109.37 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]+309.04231661259
DarkChem[M-H]-294.1831661259
DeepCCS[M+H]+299.81530932474
DeepCCS[M-H]-297.9930932474
DeepCCS[M-2H]-331.23130932474
DeepCCS[M+Na]+305.52530932474
AllCCS[M+H]+287.232859911
AllCCS[M+H-H2O]+287.132859911
AllCCS[M+NH4]+287.332859911
AllCCS[M+Na]+287.332859911
AllCCS[M-H]-267.232859911
AllCCS[M+Na-2H]-274.732859911
AllCCS[M+HCOO]-282.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.75 minutes32390414
Predicted by Siyang on May 30, 202229.9644 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.06 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4112.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid294.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid377.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid187.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid921.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1458.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1613.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)189.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3254.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1198.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3511.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1080.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid737.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate182.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA244.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(11D5/11D3)[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCC)O15265.8Standard polar33892256
PE-NMe2(11D5/11D3)[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCC)O15313.1Standard non polar33892256
PE-NMe2(11D5/11D3)[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCC)O15710.0Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(11D5/11D3) 10V, Positive-QTOFsplash10-01q9-2200002390-b644750d7e897b5bc86c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(11D5/11D3) 20V, Positive-QTOFsplash10-00di-9710002370-42a90b85c0e92ab9107e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(11D5/11D3) 40V, Positive-QTOFsplash10-00di-9101000000-7917b326041bf875081f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(11D5/11D3) 10V, Negative-QTOFsplash10-004i-2300010090-231bb9108cfdcba18f2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(11D5/11D3) 20V, Negative-QTOFsplash10-002b-5329010010-8af784ea34d2a28488272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(11D5/11D3) 40V, Negative-QTOFsplash10-004i-9112000000-96d6630ab3eb210384822021-09-23Wishart 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