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Showing metabocard for PE-NMe2(9M5/13D5) (HMDB0114735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:33:41 UTC
Update Date2022-11-30 19:25:53 UTC
HMDB IDHMDB0114735
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(9M5/13D5)
DescriptionPE-NMe2(9M5/13D5) 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(9M5/13D5), in particular, consists of one chain of 9-(3-methyl-5-pentylfuran-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
Data?1563873515
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114735 (PE-NMe2(9M5/13D5))


  Mrv1652309091704332D          

 63 64  0  0  1  0            999 V2000
   10.7786   -9.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6287  -13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5991   -9.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0840   -8.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2340   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0906   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9045   -9.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 63  1  6  0  0  0
M  END
Download

3D MOL for HMDB0114735 (PE-NMe2(9M5/13D5))

HMDB0114735
     RDKit          3D
PE-NMe2(9M5/13D5)
150151  0  0  0  0  0  0  0  0999 V2000
   -6.4766    2.8314    8.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519    2.6787    9.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.2603    9.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    0.2764   10.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -1.1465   10.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -1.6102    9.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -2.8550    8.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.9139    7.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -4.0810    7.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -1.7138    7.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -1.2974    5.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -1.9545    4.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -1.5613    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9427   -1.5604    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6862   -4.2285   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -4.1613    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -4.7094    1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4666   10.9624   -6.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0867    4.3626   -5.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    3.6818   -5.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -0.9862    7.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3869    2.2619    9.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    3.9079    8.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    2.3611    7.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    3.4109    9.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944    2.9613   10.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    1.0114    9.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8738   -1.2913   11.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178   -1.7990   10.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3778   -1.9681    2.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -0.4484    3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -3.0359    2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0114735 (PE-NMe2(9M5/13D5))


  Mrv1652309091704332D          

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M  END
> <DATABASE_ID>
HMDB0114735

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H88NO10P/c1-8-10-24-30-44-38-41(3)46(59-44)31-26-20-18-19-22-28-34-49(52)56-39-45(40-58-62(54,55)57-37-36-51(6)7)60-50(53)35-29-23-17-15-13-12-14-16-21-27-33-48-43(5)42(4)47(61-48)32-25-11-9-2/h38,45H,8-37,39-40H2,1-7H3,(H,54,55)/t45-/m1/s1

> <INCHI_KEY>
IRGGSUOGFMKFOT-WBVITSLISA-N

> <FORMULA>
C50H88NO10P

> <MOLECULAR_WEIGHT>
894.225

> <EXACT_MASS>
893.614585036

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
109.24189084936486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <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-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
12.969582462756824

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.856090089997434

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072543075

> <JCHEM_POLAR_SURFACE_AREA>
137.88000000000002

> <JCHEM_REFRACTIVITY>
251.62200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114735 (PE-NMe2(9M5/13D5))

HMDB0114735
     RDKit          3D
PE-NMe2(9M5/13D5)
150151  0  0  0  0  0  0  0  0999 V2000
   -6.4766    2.8314    8.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0099    0.2764   10.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -1.1465   10.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -1.6102    9.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -2.8550    8.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1525   -4.0810    7.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -1.7138    7.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -1.2974    5.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -1.9545    4.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1792    0.3955    5.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.0026    4.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.9030    4.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0114735 (PE-NMe2(9M5/13D5))

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      20.120 -17.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      73.257 -17.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.946 -17.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      67.265 -11.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      63.988 -11.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.150 -23.085   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      21.652 -17.922   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      71.725 -17.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.557 -16.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      71.099 -15.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.970 -14.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.636 -15.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      58.303 -15.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      54.302 -14.464   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      52.969 -15.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.297 -15.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.631 -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      36.965 -15.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.635 -14.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.088 -16.837   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      69.567 -15.514   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.630 -15.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.304 -14.464   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.298 -14.464   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.301 -15.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.994 -15.591   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      68.941 -14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      63.638 -15.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.632 -15.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.968 -14.464   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.840 -21.752   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.610 -20.418   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      43.633 -14.464   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.967 -16.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.801 -16.766   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      66.639 -12.612   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      65.133 -12.933   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      44.967 -15.234   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      67.409 -13.946   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      64.972 -14.464   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.966 -14.464   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      47.634 -15.234   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      48.610 -23.085   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      40.966 -12.924   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      47.634 -16.774   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      44.760 -19.084   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      46.300 -20.624   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      42.299 -15.234   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      47.840 -19.084   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      46.300 -17.544   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      46.300 -14.464   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      66.379 -15.091   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      46.300 -19.084   0.000  0.00  0.00           P+0
HETATM   63  H   UNK     0      43.633 -16.004   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   51                                                            
CONECT    7   51                                                            
CONECT    8    1   10                                                       
CONECT    9    2   11                                                       
CONECT   10    8   24                                                       
CONECT   11    9   25                                                       
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   21                                                       
CONECT   17   15   23                                                       
CONECT   18   19   20                                                       
CONECT   19   18   22                                                       
CONECT   20   18   26                                                       
CONECT   21   16   27                                                       
CONECT   22   19   28                                                       
CONECT   23   17   29                                                       
CONECT   24   10   30                                                       
CONECT   25   11   32                                                       
CONECT   26   20   31                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   44                                                       
CONECT   31   26   46                                                       
CONECT   32   25   47                                                       
CONECT   33   27   48                                                       
CONECT   34   28   49                                                       
CONECT   35   29   50                                                       
CONECT   36   37   51                                                       
CONECT   37   36   57                                                       
CONECT   38   41   44                                                       
CONECT   39   45   56                                                       
CONECT   40   45   58                                                       
CONECT   41    3   38   46                                                  
CONECT   42    4   43   47                                                  
CONECT   43    5   42   48                                                  
CONECT   44   30   38   59                                                  
CONECT   45   39   40   60   63                                             
CONECT   46   31   41   59                                                  
CONECT   47   32   42   61                                                  
CONECT   48   33   43   61                                                  
CONECT   49   34   52   56                                                  
CONECT   50   35   53   60                                                  
CONECT   51    6    7   36                                                  
CONECT   52   49                                                            
CONECT   53   50                                                            
CONECT   54   62                                                            
CONECT   55   62                                                            
CONECT   56   39   49                                                       
CONECT   57   37   62                                                       
CONECT   58   40   62                                                       
CONECT   59   44   46                                                       
CONECT   60   45   50                                                       
CONECT   61   47   48                                                       
CONECT   62   54   55   57   58                                             
CONECT   63   45                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END
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3D PDB for HMDB0114735 (PE-NMe2(9M5/13D5))

COMPND    HMDB0114735
HETATM    1  C1  UNL     1      -6.477   2.831   8.782  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.452   2.679   9.885  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.916   1.260   9.970  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.010   0.276  10.243  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.513  -1.147  10.333  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.871  -1.610   9.062  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.311  -2.855   8.892  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.827  -2.914   7.596  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.152  -4.081   7.013  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.109  -1.714   7.029  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.781  -1.297   5.629  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.787  -1.955   4.703  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.559  -1.561   3.266  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.189  -1.965   2.784  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.943  -1.560   1.361  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.833  -2.110   0.332  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.887  -3.555   0.067  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.686  -4.228  -0.478  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.498  -4.161   0.377  1.00  0.00           C  
HETATM   20  O1  UNL     1      -1.482  -4.709   1.505  1.00  0.00           O  
HETATM   21  O2  UNL     1      -0.331  -3.499   0.000  1.00  0.00           O  
HETATM   22  C20 UNL     1       0.776  -3.449   0.817  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.421  -4.812   1.112  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.596  -4.438   2.036  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.948  -3.885   3.166  1.00  0.00           O  
HETATM   26  P1  UNL     1       3.042  -3.323   4.319  1.00  0.00           P  
HETATM   27  O4  UNL     1       4.452  -3.722   3.987  1.00  0.00           O  
HETATM   28  O5  UNL     1       2.563  -3.945   5.820  1.00  0.00           O  
HETATM   29  O6  UNL     1       2.901  -1.628   4.418  1.00  0.00           O  
HETATM   30  C23 UNL     1       3.342  -1.122   5.618  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.179   0.395   5.664  1.00  0.00           C  
HETATM   32  N1  UNL     1       3.934   1.003   4.613  1.00  0.00           N  
HETATM   33  C25 UNL     1       5.349   0.903   4.785  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.494   2.367   4.410  1.00  0.00           C  
HETATM   35  O7  UNL     1       1.810  -5.342  -0.091  1.00  0.00           O  
HETATM   36  C27 UNL     1       1.455  -6.472  -0.757  1.00  0.00           C  
HETATM   37  O8  UNL     1       0.623  -7.230  -0.234  1.00  0.00           O  
HETATM   38  C28 UNL     1       2.023  -6.827  -2.096  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.550  -5.785  -3.109  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.136  -6.044  -4.447  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.691  -5.006  -5.481  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.096  -3.670  -4.952  1.00  0.00           C  
HETATM   43  C33 UNL     1       1.715  -2.525  -5.920  1.00  0.00           C  
HETATM   44  C34 UNL     1       2.107  -1.291  -5.175  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.864   0.023  -5.789  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.558   0.351  -7.059  1.00  0.00           C  
HETATM   47  C37 UNL     1       2.198   1.767  -7.440  1.00  0.00           C  
HETATM   48  C38 UNL     1       0.762   2.021  -7.703  1.00  0.00           C  
HETATM   49  C39 UNL     1       0.500   3.501  -8.011  1.00  0.00           C  
HETATM   50  C40 UNL     1       0.895   4.319  -6.810  1.00  0.00           C  
HETATM   51  O9  UNL     1       1.919   5.059  -6.579  1.00  0.00           O  
HETATM   52  C41 UNL     1       1.898   5.602  -5.403  1.00  0.00           C  
HETATM   53  C42 UNL     1       2.861   6.507  -4.730  1.00  0.00           C  
HETATM   54  C43 UNL     1       2.447   7.922  -4.617  1.00  0.00           C  
HETATM   55  C44 UNL     1       2.180   8.656  -5.889  1.00  0.00           C  
HETATM   56  C45 UNL     1       1.774  10.079  -5.461  1.00  0.00           C  
HETATM   57  C46 UNL     1       1.467  10.962  -6.622  1.00  0.00           C  
HETATM   58  C47 UNL     1       0.734   5.181  -4.780  1.00  0.00           C  
HETATM   59  C48 UNL     1       0.257   5.558  -3.396  1.00  0.00           C  
HETATM   60  C49 UNL     1       0.087   4.363  -5.669  1.00  0.00           C  
HETATM   61  C50 UNL     1      -1.204   3.682  -5.440  1.00  0.00           C  
HETATM   62  O10 UNL     1      -4.724  -0.986   7.943  1.00  0.00           O  
HETATM   63  H1  UNL     1      -7.387   2.262   9.003  1.00  0.00           H  
HETATM   64  H2  UNL     1      -6.658   3.908   8.587  1.00  0.00           H  
HETATM   65  H3  UNL     1      -6.046   2.361   7.858  1.00  0.00           H  
HETATM   66  H4  UNL     1      -4.648   3.411   9.693  1.00  0.00           H  
HETATM   67  H5  UNL     1      -5.894   2.961  10.877  1.00  0.00           H  
HETATM   68  H6  UNL     1      -4.390   1.011   9.051  1.00  0.00           H  
HETATM   69  H7  UNL     1      -4.237   1.266  10.874  1.00  0.00           H  
HETATM   70  H8  UNL     1      -6.528   0.477  11.209  1.00  0.00           H  
HETATM   71  H9  UNL     1      -6.784   0.284   9.423  1.00  0.00           H  
HETATM   72  H10 UNL     1      -4.874  -1.291  11.219  1.00  0.00           H  
HETATM   73  H11 UNL     1      -6.418  -1.799  10.519  1.00  0.00           H  
HETATM   74  H12 UNL     1      -4.266  -3.631   9.639  1.00  0.00           H  
HETATM   75  H13 UNL     1      -2.556  -4.560   7.820  1.00  0.00           H  
HETATM   76  H14 UNL     1      -2.540  -3.821   6.139  1.00  0.00           H  
HETATM   77  H15 UNL     1      -3.949  -4.837   6.762  1.00  0.00           H  
HETATM   78  H16 UNL     1      -2.755  -1.720   5.442  1.00  0.00           H  
HETATM   79  H17 UNL     1      -3.800  -0.201   5.605  1.00  0.00           H  
HETATM   80  H18 UNL     1      -4.699  -3.045   4.886  1.00  0.00           H  
HETATM   81  H19 UNL     1      -5.800  -1.681   5.057  1.00  0.00           H  
HETATM   82  H20 UNL     1      -5.378  -1.968   2.671  1.00  0.00           H  
HETATM   83  H21 UNL     1      -4.671  -0.448   3.236  1.00  0.00           H  
HETATM   84  H22 UNL     1      -3.002  -3.036   2.955  1.00  0.00           H  
HETATM   85  H23 UNL     1      -2.458  -1.404   3.398  1.00  0.00           H  
HETATM   86  H24 UNL     1      -1.896  -1.735   1.143  1.00  0.00           H  
HETATM   87  H25 UNL     1      -3.063  -0.440   1.336  1.00  0.00           H  
HETATM   88  H26 UNL     1      -4.889  -1.731   0.399  1.00  0.00           H  
HETATM   89  H27 UNL     1      -3.493  -1.629  -0.651  1.00  0.00           H  
HETATM   90  H28 UNL     1      -4.274  -4.154   0.935  1.00  0.00           H  
HETATM   91  H29 UNL     1      -4.706  -3.705  -0.710  1.00  0.00           H  
HETATM   92  H30 UNL     1      -2.862  -5.333  -0.664  1.00  0.00           H  
HETATM   93  H31 UNL     1      -2.447  -3.857  -1.530  1.00  0.00           H  
HETATM   94  H32 UNL     1       0.634  -2.938   1.773  1.00  0.00           H  
HETATM   95  H33 UNL     1       1.582  -2.858   0.289  1.00  0.00           H  
HETATM   96  H34 UNL     1       0.709  -5.359   1.723  1.00  0.00           H  
HETATM   97  H35 UNL     1       3.249  -3.709   1.546  1.00  0.00           H  
HETATM   98  H36 UNL     1       3.107  -5.344   2.398  1.00  0.00           H  
HETATM   99  H37 UNL     1       1.582  -3.747   5.906  1.00  0.00           H  
HETATM  100  H38 UNL     1       4.396  -1.374   5.819  1.00  0.00           H  
HETATM  101  H39 UNL     1       2.744  -1.519   6.470  1.00  0.00           H  
HETATM  102  H40 UNL     1       3.597   0.778   6.635  1.00  0.00           H  
HETATM  103  H41 UNL     1       2.141   0.716   5.644  1.00  0.00           H  
HETATM  104  H42 UNL     1       5.789   0.423   3.882  1.00  0.00           H  
HETATM  105  H43 UNL     1       5.676   0.433   5.727  1.00  0.00           H  
HETATM  106  H44 UNL     1       5.775   1.941   4.818  1.00  0.00           H  
HETATM  107  H45 UNL     1       4.312   2.947   3.933  1.00  0.00           H  
HETATM  108  H46 UNL     1       2.624   2.418   3.711  1.00  0.00           H  
HETATM  109  H47 UNL     1       3.220   2.816   5.376  1.00  0.00           H  
HETATM  110  H48 UNL     1       1.719  -7.847  -2.344  1.00  0.00           H  
HETATM  111  H49 UNL     1       3.118  -6.780  -2.037  1.00  0.00           H  
HETATM  112  H50 UNL     1       1.711  -4.770  -2.695  1.00  0.00           H  
HETATM  113  H51 UNL     1       0.442  -5.927  -3.165  1.00  0.00           H  
HETATM  114  H52 UNL     1       1.691  -7.015  -4.811  1.00  0.00           H  
HETATM  115  H53 UNL     1       3.225  -6.129  -4.382  1.00  0.00           H  
HETATM  116  H54 UNL     1       0.591  -5.063  -5.612  1.00  0.00           H  
HETATM  117  H55 UNL     1       2.158  -5.200  -6.451  1.00  0.00           H  
HETATM  118  H56 UNL     1       3.191  -3.648  -4.756  1.00  0.00           H  
HETATM  119  H57 UNL     1       1.609  -3.403  -3.970  1.00  0.00           H  
HETATM  120  H58 UNL     1       2.331  -2.717  -6.836  1.00  0.00           H  
HETATM  121  H59 UNL     1       0.656  -2.652  -6.132  1.00  0.00           H  
HETATM  122  H60 UNL     1       1.534  -1.335  -4.196  1.00  0.00           H  
HETATM  123  H61 UNL     1       3.190  -1.407  -4.924  1.00  0.00           H  
HETATM  124  H62 UNL     1       0.739   0.163  -5.942  1.00  0.00           H  
HETATM  125  H63 UNL     1       2.091   0.823  -5.031  1.00  0.00           H  
HETATM  126  H64 UNL     1       3.667   0.307  -6.879  1.00  0.00           H  
HETATM  127  H65 UNL     1       2.362  -0.354  -7.882  1.00  0.00           H  
HETATM  128  H66 UNL     1       2.826   2.067  -8.324  1.00  0.00           H  
HETATM  129  H67 UNL     1       2.522   2.483  -6.634  1.00  0.00           H  
HETATM  130  H68 UNL     1       0.056   1.669  -6.938  1.00  0.00           H  
HETATM  131  H69 UNL     1       0.465   1.495  -8.652  1.00  0.00           H  
HETATM  132  H70 UNL     1       1.018   3.825  -8.918  1.00  0.00           H  
HETATM  133  H71 UNL     1      -0.594   3.607  -8.135  1.00  0.00           H  
HETATM  134  H72 UNL     1       3.850   6.367  -5.210  1.00  0.00           H  
HETATM  135  H73 UNL     1       2.997   6.126  -3.673  1.00  0.00           H  
HETATM  136  H74 UNL     1       3.300   8.467  -4.111  1.00  0.00           H  
HETATM  137  H75 UNL     1       1.550   8.068  -3.955  1.00  0.00           H  
HETATM  138  H76 UNL     1       1.386   8.192  -6.487  1.00  0.00           H  
HETATM  139  H77 UNL     1       3.136   8.786  -6.449  1.00  0.00           H  
HETATM  140  H78 UNL     1       0.876   9.965  -4.828  1.00  0.00           H  
HETATM  141  H79 UNL     1       2.606  10.474  -4.830  1.00  0.00           H  
HETATM  142  H80 UNL     1       2.201  11.809  -6.617  1.00  0.00           H  
HETATM  143  H81 UNL     1       0.471  11.433  -6.460  1.00  0.00           H  
HETATM  144  H82 UNL     1       1.538  10.441  -7.597  1.00  0.00           H  
HETATM  145  H83 UNL     1      -0.524   6.348  -3.574  1.00  0.00           H  
HETATM  146  H84 UNL     1       1.049   6.031  -2.821  1.00  0.00           H  
HETATM  147  H85 UNL     1      -0.151   4.677  -2.908  1.00  0.00           H  
HETATM  148  H86 UNL     1      -1.789   3.551  -6.380  1.00  0.00           H  
HETATM  149  H87 UNL     1      -1.018   2.685  -4.999  1.00  0.00           H  
HETATM  150  H88 UNL     1      -1.863   4.226  -4.746  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    7   62
CONECT    7    8   74
CONECT    8    9   10   10
CONECT    9   75   76   77
CONECT   10   11   62
CONECT   11   12   78   79
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15   84   85
CONECT   15   16   86   87
CONECT   16   17   88   89
CONECT   17   18   90   91
CONECT   18   19   92   93
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   94   95
CONECT   23   24   35   96
CONECT   24   25   97   98
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   99
CONECT   29   30
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33   34
CONECT   33  104  105  106
CONECT   34  107  108  109
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47   48  128  129
CONECT   48   49  130  131
CONECT   49   50  132  133
CONECT   50   51   60   60
CONECT   51   52
CONECT   52   53   58   58
CONECT   53   54  134  135
CONECT   54   55  136  137
CONECT   55   56  138  139
CONECT   56   57  140  141
CONECT   57  142  143  144
CONECT   58   59   60
CONECT   59  145  146  147
CONECT   60   61
CONECT   61  148  149  150
END
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SMILES for HMDB0114735 (PE-NMe2(9M5/13D5))

[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
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INCHI for HMDB0114735 (PE-NMe2(9M5/13D5))

InChI=1S/C50H88NO10P/c1-8-10-24-30-44-38-41(3)46(59-44)31-26-20-18-19-22-28-34-49(52)56-39-45(40-58-62(54,55)57-37-36-51(6)7)60-50(53)35-29-23-17-15-13-12-14-16-21-27-33-48-43(5)42(4)47(61-48)32-25-11-9-2/h38,45H,8-37,39-40H2,1-7H3,(H,54,55)/t45-/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-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinateGenerator
PE-NMe2(MonoMe(9,5)/DiMe(13,5))SMPDB
DMPE(9M5/13D5)SMPDB
DMPE(MonoMe(9,5)/DiMe(13,5))SMPDB
dimethylphosphatidylethanolamineSMPDB
N-dimethylphosphatidylethanolamineSMPDB
phosphatidyl-N-dimethylethanolamineSMPDB
phosphatidyl-N,N-dimethylethanolamineSMPDB
PE-NMe2(9M5/13D5)SMPDB
Chemical FormulaC50H88NO10P
Average Molecular Weight894.225
Monoisotopic Molecular Weight893.614585036
IUPAC Name[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
InChI Identifier
InChI=1S/C50H88NO10P/c1-8-10-24-30-44-38-41(3)46(59-44)31-26-20-18-19-22-28-34-49(52)56-39-45(40-58-62(54,55)57-37-36-51(6)7)60-50(53)35-29-23-17-15-13-12-14-16-21-27-33-48-43(5)42(4)47(61-48)32-25-11-9-2/h38,45H,8-37,39-40H2,1-7H3,(H,54,55)/t45-/m1/s1
InChI KeyIRGGSUOGFMKFOT-WBVITSLISA-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
logP8.13ALOGPS
logP12.97ChemAxon
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 Count42ChemAxon
Refractivity251.62 m³·mol⁻¹ChemAxon
Polarizability109.24 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]+307.85931661259
DarkChem[M-H]-293.89531661259
DeepCCS[M+H]+306.47530932474
DeepCCS[M-H]-304.27530932474
DeepCCS[M-2H]-337.51530932474
DeepCCS[M+Na]+312.21530932474
AllCCS[M+H]+288.432859911
AllCCS[M+H-H2O]+288.332859911
AllCCS[M+NH4]+288.532859911
AllCCS[M+Na]+288.532859911
AllCCS[M-H]-275.432859911
AllCCS[M+Na-2H]-282.932859911
AllCCS[M+HCOO]-291.132859911

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, 2022.8.9 minutes32390414
Predicted by Siyang on May 30, 202230.3314 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4340.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid287.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid388.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid196.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid988.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1518.9 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 Acid1565.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)254.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3341.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1197.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3516.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1113.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid751.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate205.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA285.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(9M5/13D5)[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15354.0Standard polar33892256
PE-NMe2(9M5/13D5)[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15437.1Standard non polar33892256
PE-NMe2(9M5/13D5)[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15796.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(9M5/13D5) 10V, Positive-QTOFsplash10-002f-2100000390-dbccfa19e3ad0395a3792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(9M5/13D5) 20V, Positive-QTOFsplash10-00di-9201001240-646ab035777dc54e417a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(9M5/13D5) 40V, Positive-QTOFsplash10-00di-9200000000-99feaa0f7b49fe4b7edc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(9M5/13D5) 10V, Negative-QTOFsplash10-00kf-2300010090-e30b5021f8e3f7df3e0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(9M5/13D5) 20V, Negative-QTOFsplash10-0a6s-9557010120-1bb86fc6679a6c0c25972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(9M5/13D5) 40V, Negative-QTOFsplash10-004i-9101000000-23b0c1b8d307cd3068a82021-09-24Wishart 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