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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:14:25 UTC

Update Date

2022-11-30 19:25:18 UTC

HMDB ID

HMDB0113837

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe2(14:0/14:0)

Description

PE-NMe2(14:0/14:0) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and 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(14:0/14:0), in particular, consists of two tetradecanoyl chain at positions C-1 and C2. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PE-NMe2(14:0/14:0)
  Mrv1652309161703422D          

 46 45  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1995   12.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5090   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3666   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5827    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5827    8.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8686    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1545    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4404    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7262    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0121    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2980    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5839    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8698    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4416    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7275    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0133    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2992    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0113837
     RDKit          3D
PE-NMe2(14:0/14:0)
115114  0  0  0  0  0  0  0  0999 V2000
   -2.5408    2.8290   -7.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    3.9893   -6.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.9695   -5.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    2.9202   -4.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.5366   -4.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    0.4736   -3.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.6659   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   -0.4327   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.2351   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -1.3821    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.2741    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -0.0152    2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.0581    4.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.1165    4.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.2387    4.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -0.9932    4.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.8422    4.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -2.1911    4.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.0820    3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -4.2936    3.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -5.4235    1.9995 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1736   -6.8055    2.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -4.9726    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -5.5586    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -4.4991    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1856   -4.8048   -1.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9039   -4.4213   -2.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6708    5.7814   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1107    4.2912    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 18 19  1  0
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M  END

PE-NMe2(14:0/14:0)
  Mrv1652309161703422D          

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   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0113837

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H70NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36(3)4)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3,(H,39,40)

> <INCHI_KEY>
ZYCQYQFZMFJHFN-UHFFFAOYSA-N

> <FORMULA>
C35H70NO8P

> <MOLECULAR_WEIGHT>
663.918

> <EXACT_MASS>
663.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.43288931563649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(tetradecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
9.019727236182165

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
182.6692

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(tetradecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113837
     RDKit          3D
PE-NMe2(14:0/14:0)
115114  0  0  0  0  0  0  0  0999 V2000
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    3.7887    0.8660    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.7122   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.4848   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    2.3350    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    3.1241   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.7233    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4274    6.7429    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    6.0925    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    5.2190   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    6.9113   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    6.6879   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    5.8510   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    4.6496   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    3.7134   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    4.2912    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  9 10  1  0
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 37 38  1  0
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  1 46  1  0
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(14:0/14:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.844  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.844  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.384  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.305  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.193  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.875  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      65.706  22.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.280  21.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.280  22.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.950  21.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.617  20.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.284  21.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.951  20.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.354  17.730   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      53.354  16.290   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      52.021  18.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.688  17.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.355  18.501   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.022  17.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.689  18.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.356  17.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.023  18.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.690  17.730   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.357  18.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.024  17.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.691  18.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.358  17.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.025  18.501   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   17                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15    2   32                                                       
CONECT   16   13                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   15   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0113837
HETATM    1  C1  UNL     1      -2.541   2.829  -7.585  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.083   3.989  -6.829  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.886   3.969  -5.365  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.523   2.920  -4.556  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.120   1.537  -4.891  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.755   0.474  -3.984  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.382   0.666  -2.539  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.991  -0.433  -1.673  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.607  -0.235  -0.229  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.208  -1.382   0.564  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.855  -1.274   2.027  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.413  -0.015   2.628  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.998   0.058   4.109  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.519   0.117   4.087  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.908   1.239   4.002  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.678  -0.993   4.149  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.270  -0.842   4.109  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.405  -2.191   4.128  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.167  -3.082   3.029  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.462  -4.294   3.125  1.00  0.00           O  
HETATM   21  P1  UNL     1      -0.019  -5.423   2.000  1.00  0.00           P  
HETATM   22  O4  UNL     1      -0.174  -6.806   2.595  1.00  0.00           O  
HETATM   23  O5  UNL     1      -1.506  -4.973   1.352  1.00  0.00           O  
HETATM   24  O6  UNL     1       1.080  -5.559   0.726  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.947  -4.499   0.652  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.904  -4.708  -0.517  1.00  0.00           C  
HETATM   27  N1  UNL     1       2.186  -4.805  -1.748  1.00  0.00           N  
HETATM   28  C20 UNL     1       1.397  -5.990  -1.858  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.904  -4.421  -2.919  1.00  0.00           C  
HETATM   30  O7  UNL     1       1.767  -2.012   4.023  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.702  -2.470   4.899  1.00  0.00           C  
HETATM   32  O8  UNL     1       2.337  -3.115   5.892  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.177  -2.209   4.687  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.373  -1.308   3.481  1.00  0.00           C  
HETATM   35  C25 UNL     1       3.896  -1.876   2.197  1.00  0.00           C  
HETATM   36  C26 UNL     1       4.084  -0.914   1.027  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.319   0.376   1.279  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.473   1.255   0.074  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.743   2.598   0.215  1.00  0.00           C  
HETATM   40  C30 UNL     1       3.301   3.388   1.342  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.744   4.722   1.620  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.790   5.796   0.651  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.146   5.835  -0.654  1.00  0.00           C  
HETATM   44  C34 UNL     1       0.671   5.781  -0.783  1.00  0.00           C  
HETATM   45  C35 UNL     1       0.011   4.548  -0.303  1.00  0.00           C  
HETATM   46  H1  UNL     1      -2.058   3.271  -8.530  1.00  0.00           H  
HETATM   47  H2  UNL     1      -1.758   2.290  -7.054  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.364   2.209  -8.000  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.190   4.091  -7.079  1.00  0.00           H  
HETATM   50  H5  UNL     1      -2.600   4.938  -7.251  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.758   3.996  -5.159  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.233   4.986  -4.957  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.356   3.116  -3.441  1.00  0.00           H  
HETATM   54  H9  UNL     1      -4.652   2.979  -4.659  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.038   1.382  -4.860  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.476   1.273  -5.935  1.00  0.00           H  
HETATM   57  H12 UNL     1      -4.848   0.559  -4.127  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.458  -0.518  -4.358  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.282   0.638  -2.412  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.766   1.644  -2.170  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.694  -1.428  -2.048  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.113  -0.362  -1.719  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.516  -0.185  -0.095  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.011   0.739   0.096  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.826  -2.324   0.149  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.316  -1.327   0.469  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.756  -1.344   2.171  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.380  -2.133   2.534  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.492   0.031   2.509  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.969   0.890   2.151  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.312  -0.842   4.649  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.458   0.921   4.601  1.00  0.00           H  
HETATM   73  H28 UNL     1       0.010  -0.299   5.043  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.070  -0.216   3.284  1.00  0.00           H  
HETATM   75  H30 UNL     1       0.170  -2.725   5.066  1.00  0.00           H  
HETATM   76  H31 UNL     1      -0.207  -2.612   2.053  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.244  -3.233   3.339  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.559  -5.402   0.441  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.598  -4.539   1.575  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.495  -3.506   0.638  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.504  -5.621  -0.391  1.00  0.00           H  
HETATM   82  H37 UNL     1       3.610  -3.857  -0.547  1.00  0.00           H  
HETATM   83  H38 UNL     1       1.349  -6.332  -2.926  1.00  0.00           H  
HETATM   84  H39 UNL     1       1.786  -6.856  -1.284  1.00  0.00           H  
HETATM   85  H40 UNL     1       0.357  -5.734  -1.522  1.00  0.00           H  
HETATM   86  H41 UNL     1       3.868  -3.960  -2.614  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.295  -3.611  -3.417  1.00  0.00           H  
HETATM   88  H43 UNL     1       3.026  -5.282  -3.605  1.00  0.00           H  
HETATM   89  H44 UNL     1       4.744  -3.133   4.563  1.00  0.00           H  
HETATM   90  H45 UNL     1       4.586  -1.678   5.563  1.00  0.00           H  
HETATM   91  H46 UNL     1       3.872  -0.334   3.737  1.00  0.00           H  
HETATM   92  H47 UNL     1       5.457  -1.114   3.404  1.00  0.00           H  
HETATM   93  H48 UNL     1       4.522  -2.777   1.909  1.00  0.00           H  
HETATM   94  H49 UNL     1       2.866  -2.212   2.138  1.00  0.00           H  
HETATM   95  H50 UNL     1       5.169  -0.713   0.847  1.00  0.00           H  
HETATM   96  H51 UNL     1       3.695  -1.421   0.127  1.00  0.00           H  
HETATM   97  H52 UNL     1       2.270   0.109   1.432  1.00  0.00           H  
HETATM   98  H53 UNL     1       3.789   0.866   2.170  1.00  0.00           H  
HETATM   99  H54 UNL     1       3.101   0.712  -0.805  1.00  0.00           H  
HETATM  100  H55 UNL     1       4.565   1.485  -0.051  1.00  0.00           H  
HETATM  101  H56 UNL     1       1.656   2.335   0.394  1.00  0.00           H  
HETATM  102  H57 UNL     1       2.830   3.124  -0.739  1.00  0.00           H  
HETATM  103  H58 UNL     1       3.153   2.723   2.268  1.00  0.00           H  
HETATM  104  H59 UNL     1       4.439   3.427   1.286  1.00  0.00           H  
HETATM  105  H60 UNL     1       1.770   4.614   2.186  1.00  0.00           H  
HETATM  106  H61 UNL     1       3.425   5.120   2.506  1.00  0.00           H  
HETATM  107  H62 UNL     1       2.427   6.743   1.216  1.00  0.00           H  
HETATM  108  H63 UNL     1       3.907   6.093   0.538  1.00  0.00           H  
HETATM  109  H64 UNL     1       2.621   5.219  -1.467  1.00  0.00           H  
HETATM  110  H65 UNL     1       2.399   6.911  -1.067  1.00  0.00           H  
HETATM  111  H66 UNL     1       0.197   6.688  -0.303  1.00  0.00           H  
HETATM  112  H67 UNL     1       0.419   5.851  -1.897  1.00  0.00           H  
HETATM  113  H68 UNL     1      -1.115   4.650  -0.467  1.00  0.00           H  
HETATM  114  H69 UNL     1       0.352   3.713  -0.988  1.00  0.00           H  
HETATM  115  H70 UNL     1       0.111   4.291   0.741  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   73   74
CONECT   18   19   30   75
CONECT   19   20   76   77
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   78
CONECT   24   25
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   29
CONECT   28   83   84   85
CONECT   29   86   87   88
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   38   97   98
CONECT   38   39   99  100
CONECT   39   40  101  102
CONECT   40   41  103  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45  113  114  115
END

HMDB0113837
     RDKit          3D
PE-NMe2(14:0/14:0)
115114  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₇₀NO₈P

Average Molecular Weight

663.918

Monoisotopic Molecular Weight

663.483905216

IUPAC Name

[2,3-bis(tetradecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid

Traditional Name

2,3-bis(tetradecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H70NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36(3)4)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3,(H,39,40)

InChI Key

ZYCQYQFZMFJHFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Dimethylphosphatidylethanolamines

Alternative Parents

Substituents

Dimethylphosphatidylethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Lysolipid Incorporation into Mitochondria (PathBank: SMP0002424)
Lysolipid Incorporation into ER (PathBank: SMP0002425)
Phosphatidylcholine Biosynthesis (PathBank: SMP0002489)
Lysolipid Incorporation into ER PC(14:0/14:0) (PathBank: SMP0002513)
Lysolipid Incorporation into Mitochondria PC(14:0/14:0) (PathBank: SMP0002522)
Phosphatidylcholine Biosynthesis PC(14:0/14:0) (PathBank: SMP0014216)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.69	ALOGPS
logP	9.02	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.6 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	182.67 m³·mol⁻¹	ChemAxon
Polarizability	81.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	260.403	31661259
DarkChem	[M-H]-	254.048	31661259
DeepCCS	[M+H]+	256.368	30932474
DeepCCS	[M-H]-	254.01	30932474
DeepCCS	[M-2H]-	286.979	30932474
DeepCCS	[M+Na]+	262.461	30932474
AllCCS	[M+H]+	269.2	32859911
AllCCS	[M+H-H2O]+	268.9	32859911
AllCCS	[M+NH4]+	269.5	32859911
AllCCS	[M+Na]+	269.6	32859911
AllCCS	[M-H]-	256.9	32859911
AllCCS	[M+Na-2H]-	261.9	32859911
AllCCS	[M+HCOO]-	267.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(14:0/14:0)	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC	3917.9	Standard polar	33892256
PE-NMe2(14:0/14:0)	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC	4012.8	Standard non polar	33892256
PE-NMe2(14:0/14:0)	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC	4419.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(14:0/14:0),1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4224.4	Semi standard non polar	33892256
PE-NMe2(14:0/14:0),1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	3899.6	Standard non polar	33892256
PE-NMe2(14:0/14:0),1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5127.3	Standard polar	33892256
PE-NMe2(14:0/14:0),1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4511.0	Semi standard non polar	33892256
PE-NMe2(14:0/14:0),1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4007.6	Standard non polar	33892256
PE-NMe2(14:0/14:0),1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5130.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PE-NMe2(14:0/14:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/14:0) 10V, Negative-QTOF	splash10-03di-0100009000-b27e5b23eb526bc97143	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/14:0) 20V, Negative-QTOF	splash10-02e9-6590705000-eb2916b4fe9a796aa62e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/14:0) 40V, Negative-QTOF	splash10-00or-9742100000-68f6887bd30d2a66ae94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/14:0) 10V, Positive-QTOF	splash10-03di-3000039000-2d871bcdaa4ea090628a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/14:0) 20V, Positive-QTOF	splash10-00di-9100062000-55da24b5c0abd16dcc43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/14:0) 40V, Positive-QTOF	splash10-00di-4910000000-37209e35eff0db93fd35	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(14:0/14:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547023

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..

Showing metabocard for PE-NMe2(14:0/14:0) (HMDB0113837)

MOL for HMDB0113837 (PE-NMe2(14:0/14:0))

3D MOL for HMDB0113837 (PE-NMe2(14:0/14:0))

3D SDF for HMDB0113837 (PE-NMe2(14:0/14:0))

3D-SDF for HMDB0113837 (PE-NMe2(14:0/14:0))

PDB for HMDB0113837 (PE-NMe2(14:0/14:0))

3D PDB for HMDB0113837 (PE-NMe2(14:0/14:0))

SMILES for HMDB0113837 (PE-NMe2(14:0/14:0))

INCHI for HMDB0113837 (PE-NMe2(14:0/14:0))

Structure for HMDB0113837 (PE-NMe2(14:0/14:0))

3D Structure for HMDB0113837 (PE-NMe2(14:0/14:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra