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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 20:38:05 UTC

Update Date

2022-11-30 19:24:46 UTC

HMDB ID

HMDB0112935

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

PE-NMe(14:0/14:0) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(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-NMe(14:0/14:0)
  Mrv1652309151723322D          

 45 44  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
   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
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3574    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6433    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2151    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5010    9.4882    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 16  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
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
M  END

HMDB0112935
     RDKit          3D
PE-NMe(14:0/14:0)
112111  0  0  0  0  0  0  0  0999 V2000
   -8.4131   -6.5048   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -5.5923   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -4.7725   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -3.8749   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -2.8813   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777   -2.0223   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2395   -1.0902   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.0040    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -0.2553    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    1.0503    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079    2.0601    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    1.7048    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.3771    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    1.0819    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    0.7406    2.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.1816    0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.9675   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    1.8685    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    3.3361   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    4.0759   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    5.6875   -0.4878 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5363    6.0658   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    6.6904    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    6.0425   -1.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    7.4119   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    7.7449   -3.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    9.1471   -3.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    9.6944   -4.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.8157    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44112  1  0
M  END

PE-NMe(14:0/14:0)
  Mrv1652309151723322D          

 45 44  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
   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
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6433    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2151    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5010    9.4882    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 16  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
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 11 12  1  0  0  0  0
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 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
HMDB0112935

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H68NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35H,4-31H2,1-3H3,(H,38,39)

> <INCHI_KEY>
JYWNCNMWXJZGME-UHFFFAOYSA-N

> <FORMULA>
C34H68NO8P

> <MOLECULAR_WEIGHT>
649.891

> <EXACT_MASS>
649.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.51739654372025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
8.896322847440562

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
177.37449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112935
     RDKit          3D
PE-NMe(14:0/14:0)
112111  0  0  0  0  0  0  0  0999 V2000
   -8.4131   -6.5048   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -5.5923   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -4.7725   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3777   -2.0223   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7668    1.0503    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5105    9.1471   -3.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8559   -7.3882   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9817   -0.6446   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2703    0.7619   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3760   -0.4823    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.8930    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.2004   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -2.0177    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -4.0742    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -3.9061    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -5.8692    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033   -4.7708    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -6.0201   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125   -5.1328   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984   -2.9107   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295   -4.0053   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030   -4.1753   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -3.3821   -3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -5.7222   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0156   -5.5122   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -6.3548   -3.0773 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 23 77  1  0
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 32 86  1  0
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 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 44112  1  0
M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(14:0/14:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-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      50.280  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.280  22.830   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.950  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.617  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.284  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.951  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.734  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.401  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.068  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.735  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.402  17.711   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   16                                                       
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                                                       
CONECT   14   13                                                            
CONECT   15    2   31                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   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                                                            
CONECT   31   15   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   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                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0112935
HETATM    1  C1  UNL     1      -8.413  -6.505  -1.908  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.491  -5.592  -1.112  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.617  -4.773  -2.059  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.712  -3.875  -1.291  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.490  -2.881  -0.393  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.378  -2.022  -1.226  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.239  -1.090  -0.506  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.798  -0.004   0.349  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.033  -0.255   1.585  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.767   1.050   2.346  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.008   2.060   1.588  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.638   1.705   1.134  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.728   1.377   2.297  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.366   1.082   1.767  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.441   0.741   2.533  1.00  0.00           O  
HETATM   16  O2  UNL     1      -2.102   1.182   0.434  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.908   0.968  -0.241  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.210   1.869   0.126  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.113   3.336  -0.255  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.077   4.076  -0.088  1.00  0.00           O  
HETATM   21  P1  UNL     1       0.917   5.688  -0.488  1.00  0.00           P  
HETATM   22  O4  UNL     1      -0.536   6.066  -0.599  1.00  0.00           O  
HETATM   23  O5  UNL     1       1.630   6.690   0.701  1.00  0.00           O  
HETATM   24  O6  UNL     1       1.731   6.042  -1.932  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.734   7.412  -2.147  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.477   7.745  -3.432  1.00  0.00           C  
HETATM   27  N1  UNL     1       2.510   9.147  -3.706  1.00  0.00           N  
HETATM   28  C20 UNL     1       1.216   9.694  -4.040  1.00  0.00           C  
HETATM   29  O7  UNL     1       0.637   1.816   1.457  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.979   1.686   1.834  1.00  0.00           C  
HETATM   31  O8  UNL     1       2.799   1.636   0.911  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.235   1.628   3.281  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.669   1.768   3.603  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.577   0.760   2.998  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.227  -0.643   3.377  1.00  0.00           C  
HETATM   36  C26 UNL     1       5.255  -1.599   2.721  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.251  -1.493   1.235  1.00  0.00           C  
HETATM   38  C28 UNL     1       6.342  -2.416   0.656  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.057  -3.812   0.984  1.00  0.00           C  
HETATM   40  C30 UNL     1       6.999  -4.886   0.643  1.00  0.00           C  
HETATM   41  C31 UNL     1       7.404  -5.006  -0.773  1.00  0.00           C  
HETATM   42  C32 UNL     1       8.288  -3.918  -1.284  1.00  0.00           C  
HETATM   43  C33 UNL     1       8.564  -4.204  -2.761  1.00  0.00           C  
HETATM   44  C34 UNL     1       9.247  -5.545  -2.838  1.00  0.00           C  
HETATM   45  H1  UNL     1      -7.856  -7.388  -2.229  1.00  0.00           H  
HETATM   46  H2  UNL     1      -8.854  -5.954  -2.770  1.00  0.00           H  
HETATM   47  H3  UNL     1      -9.227  -6.854  -1.239  1.00  0.00           H  
HETATM   48  H4  UNL     1      -8.101  -4.892  -0.494  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.860  -6.175  -0.434  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.250  -4.289  -2.817  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.972  -5.530  -2.591  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.141  -4.514  -0.567  1.00  0.00           H  
HETATM   53  H9  UNL     1      -5.022  -3.329  -1.942  1.00  0.00           H  
HETATM   54  H10 UNL     1      -5.653  -2.317   0.094  1.00  0.00           H  
HETATM   55  H11 UNL     1      -6.991  -3.459   0.398  1.00  0.00           H  
HETATM   56  H12 UNL     1      -6.766  -1.524  -2.039  1.00  0.00           H  
HETATM   57  H13 UNL     1      -8.029  -2.766  -1.815  1.00  0.00           H  
HETATM   58  H14 UNL     1      -8.982  -0.645  -1.291  1.00  0.00           H  
HETATM   59  H15 UNL     1      -9.033  -1.692   0.112  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.270   0.762  -0.315  1.00  0.00           H  
HETATM   61  H17 UNL     1      -8.726   0.601   0.677  1.00  0.00           H  
HETATM   62  H18 UNL     1      -7.699  -0.843   2.287  1.00  0.00           H  
HETATM   63  H19 UNL     1      -6.118  -0.825   1.516  1.00  0.00           H  
HETATM   64  H20 UNL     1      -7.796   1.472   2.529  1.00  0.00           H  
HETATM   65  H21 UNL     1      -6.352   0.783   3.316  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.597   2.451   0.722  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.888   2.962   2.265  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.598   0.875   0.402  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.248   2.598   0.566  1.00  0.00           H  
HETATM   70  H26 UNL     1      -3.630   2.244   2.994  1.00  0.00           H  
HETATM   71  H27 UNL     1      -4.106   0.486   2.830  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.558  -0.092  -0.191  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.120   1.142  -1.339  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.116   1.666  -0.519  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.386   3.419  -1.323  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.938   3.723   0.346  1.00  0.00           H  
HETATM   77  H33 UNL     1       1.641   6.251   1.589  1.00  0.00           H  
HETATM   78  H34 UNL     1       2.263   7.939  -1.323  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.703   7.811  -2.198  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.995   7.233  -4.289  1.00  0.00           H  
HETATM   81  H37 UNL     1       3.520   7.374  -3.353  1.00  0.00           H  
HETATM   82  H38 UNL     1       2.972   9.691  -2.933  1.00  0.00           H  
HETATM   83  H39 UNL     1       1.306  10.661  -4.592  1.00  0.00           H  
HETATM   84  H40 UNL     1       0.592   9.844  -3.134  1.00  0.00           H  
HETATM   85  H41 UNL     1       0.675   8.959  -4.680  1.00  0.00           H  
HETATM   86  H42 UNL     1       1.801   0.652   3.639  1.00  0.00           H  
HETATM   87  H43 UNL     1       1.611   2.390   3.839  1.00  0.00           H  
HETATM   88  H44 UNL     1       3.798   1.812   4.734  1.00  0.00           H  
HETATM   89  H45 UNL     1       4.077   2.781   3.281  1.00  0.00           H  
HETATM   90  H46 UNL     1       4.687   0.947   1.921  1.00  0.00           H  
HETATM   91  H47 UNL     1       5.611   0.991   3.445  1.00  0.00           H  
HETATM   92  H48 UNL     1       3.244  -0.961   3.001  1.00  0.00           H  
HETATM   93  H49 UNL     1       4.343  -0.817   4.458  1.00  0.00           H  
HETATM   94  H50 UNL     1       4.900  -2.603   3.101  1.00  0.00           H  
HETATM   95  H51 UNL     1       6.232  -1.323   3.144  1.00  0.00           H  
HETATM   96  H52 UNL     1       5.376  -0.482   0.826  1.00  0.00           H  
HETATM   97  H53 UNL     1       4.279  -1.893   0.836  1.00  0.00           H  
HETATM   98  H54 UNL     1       6.190  -2.200  -0.459  1.00  0.00           H  
HETATM   99  H55 UNL     1       7.302  -2.018   0.989  1.00  0.00           H  
HETATM  100  H56 UNL     1       5.037  -4.074   0.550  1.00  0.00           H  
HETATM  101  H57 UNL     1       5.850  -3.906   2.101  1.00  0.00           H  
HETATM  102  H58 UNL     1       6.545  -5.869   1.009  1.00  0.00           H  
HETATM  103  H59 UNL     1       7.903  -4.771   1.323  1.00  0.00           H  
HETATM  104  H60 UNL     1       7.924  -6.020  -0.894  1.00  0.00           H  
HETATM  105  H61 UNL     1       6.512  -5.133  -1.454  1.00  0.00           H  
HETATM  106  H62 UNL     1       7.998  -2.911  -1.102  1.00  0.00           H  
HETATM  107  H63 UNL     1       9.329  -4.005  -0.790  1.00  0.00           H  
HETATM  108  H64 UNL     1       7.603  -4.175  -3.282  1.00  0.00           H  
HETATM  109  H65 UNL     1       9.262  -3.382  -3.100  1.00  0.00           H  
HETATM  110  H66 UNL     1       9.776  -5.722  -1.901  1.00  0.00           H  
HETATM  111  H67 UNL     1      10.016  -5.512  -3.655  1.00  0.00           H  
HETATM  112  H68 UNL     1       8.524  -6.355  -3.077  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   72   73
CONECT   18   19   29   74
CONECT   19   20   75   76
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   77
CONECT   24   25
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82
CONECT   28   83   84   85
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   86   87
CONECT   33   34   88   89
CONECT   34   35   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40   41  102  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44  110  111  112
END

HMDB0112935
     RDKit          3D
PE-NMe(14:0/14:0)
112111  0  0  0  0  0  0  0  0999 V2000
   -8.4131   -6.5048   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -5.5923   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -4.7725   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -3.8749   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -2.8813   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777   -2.0223   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2395   -1.0902   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.0040    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -0.2553    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    1.0503    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079    2.0601    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2271   -0.6428    3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548   -1.5990    2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   -1.4926    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4044   -5.0057   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₆₈NO₈P

Average Molecular Weight

649.891

Monoisotopic Molecular Weight

649.468255152

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H68NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35H,4-31H2,1-3H3,(H,38,39)

InChI Key

JYWNCNMWXJZGME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Monomethylphosphatidylethanolamines

Alternative Parents

Substituents

Monomethylphosphatidylethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Secondary aliphatic amine
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

Not Available

Endogenous (HMDB: HMDB0112935)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(14:0/14:0) (PathBank: SMP0080430)
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)

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	7.48	ALOGPS
logP	8.9	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	177.37 m³·mol⁻¹	ChemAxon
Polarizability	79.52 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]+	257.192	31661259
DarkChem	[M-H]-	250.961	31661259
DeepCCS	[M+H]+	249.378	30932474
DeepCCS	[M-H]-	247.02	30932474
DeepCCS	[M-2H]-	280.468	30932474
DeepCCS	[M+Na]+	255.698	30932474
AllCCS	[M+H]+	266.9	32859911
AllCCS	[M+H-H2O]+	266.5	32859911
AllCCS	[M+NH4]+	267.2	32859911
AllCCS	[M+Na]+	267.3	32859911
AllCCS	[M-H]-	254.3	32859911
AllCCS	[M+Na-2H]-	258.8	32859911
AllCCS	[M+HCOO]-	263.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	10.72 minutes	32390414
Predicted by Siyang on May 30, 2022	22.2968 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3965.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	297.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	811.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1186.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	995.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	532.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2386.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	879.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2288.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	896.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	584.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	323.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	270.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(14:0/14:0)	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC	4174.5	Standard polar	33892256
PE-NMe(14:0/14:0)	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC	3996.7	Standard non polar	33892256
PE-NMe(14:0/14:0)	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC	4465.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(14:0/14:0),1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4227.6	Semi standard non polar	33892256
PE-NMe(14:0/14:0),1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4274.1	Standard non polar	33892256
PE-NMe(14:0/14:0),1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5245.1	Standard polar	33892256
PE-NMe(14:0/14:0),1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4578.6	Semi standard non polar	33892256
PE-NMe(14:0/14:0),1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4141.4	Standard non polar	33892256
PE-NMe(14:0/14:0),1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5951.9	Standard polar	33892256
PE-NMe(14:0/14:0),2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4563.7	Semi standard non polar	33892256
PE-NMe(14:0/14:0),2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4139.8	Standard non polar	33892256
PE-NMe(14:0/14:0),2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4993.9	Standard polar	33892256
PE-NMe(14:0/14:0),1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4490.4	Semi standard non polar	33892256
PE-NMe(14:0/14:0),1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4336.7	Standard non polar	33892256
PE-NMe(14:0/14:0),1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5231.9	Standard polar	33892256
PE-NMe(14:0/14:0),1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4852.5	Semi standard non polar	33892256
PE-NMe(14:0/14:0),1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4224.7	Standard non polar	33892256
PE-NMe(14:0/14:0),1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5887.1	Standard polar	33892256
PE-NMe(14:0/14:0),2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5112.6	Semi standard non polar	33892256
PE-NMe(14:0/14:0),2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4341.5	Standard non polar	33892256
PE-NMe(14:0/14:0),2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5056.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PE-NMe(14:0/14:0) GC-MS (TMS_1_2) - 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-NMe(14:0/14:0) 10V, Negative-QTOF	splash10-0002-0200019000-68e842baeece205f3f05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(14:0/14:0) 20V, Negative-QTOF	splash10-0fi1-6971715000-407f587878191560a26d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(14:0/14:0) 40V, Negative-QTOF	splash10-0fb9-9631000000-9a81f6c76f8a2906d08e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(14:0/14:0) 10V, Positive-QTOF	splash10-0udi-4000139000-7765339b541478add2de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(14:0/14:0) 20V, Positive-QTOF	splash10-0a4i-9100181000-9a36e3d87621ba1c6eab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(14:0/14:0) 40V, Positive-QTOF	splash10-0a4i-6930000000-cf7763efe93c2dfb1738	2021-09-24	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

9547028

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-NMe(14:0/14:0) (HMDB0112935)

MOL for HMDB0112935 (PE-NMe(14:0/14:0))

3D MOL for HMDB0112935 (PE-NMe(14:0/14:0))

3D SDF for HMDB0112935 (PE-NMe(14:0/14:0))

3D-SDF for HMDB0112935 (PE-NMe(14:0/14:0))

PDB for HMDB0112935 (PE-NMe(14:0/14:0))

3D PDB for HMDB0112935 (PE-NMe(14:0/14:0))

SMILES for HMDB0112935 (PE-NMe(14:0/14:0))

INCHI for HMDB0112935 (PE-NMe(14:0/14:0))

Structure for HMDB0112935 (PE-NMe(14:0/14:0))

3D Structure for HMDB0112935 (PE-NMe(14:0/14:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra