Hmdb loader

Showing metabocard for PE-NMe2(18:0/22:1(13Z)) (HMDB0114003)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 00:38:06 UTC
Update Date2022-11-30 19:25:24 UTC
HMDB IDHMDB0114003
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(18:0/22:1(13Z))
DescriptionPE-NMe2(18:0/22:1(13Z)) 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(18:0/22:1(13Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of erucic 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?1563873429
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

PE-NMe2(18:0/22:1(13Z))
  Mrv1652303302022192D          

 58 57  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
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   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
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   19.0807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

HMDB0114003
     RDKit          3D
PE-NMe2(18:0/22:1(13Z))
149148  0  0  0  0  0  0  0  0999 V2000
   -7.4507    3.7477   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    4.2253   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    3.1969    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247    3.7345    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    2.8172    2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    2.6481    3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886    1.7776    4.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.3902    4.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.5844    5.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.2256    5.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.0413    4.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.3027    3.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -3.4665    4.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -4.6479    3.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8617   -4.5680    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -4.3081   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.0150   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -2.7233   -2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -1.4016   -2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.3888   -2.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.1780   -4.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.1021   -4.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.4091   -5.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7155    3.1919   -3.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1685    5.3021   -2.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    6.0586   -3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9131   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    2.6588   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5337    5.1702    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830    4.4085   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    3.0972    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    2.2363    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    3.9930    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    4.6750    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1829    2.1963    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1663   -3.7955    5.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

PE-NMe2(18:0/22:1(13Z))
  Mrv1652303302022192D          

 58 57  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
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   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
   16.9383   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2242   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7960   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5827    8.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0121    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  2  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114003

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H92NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h19,21,45H,5-18,20,22-44H2,1-4H3,(H,51,52)/b21-19-

> <INCHI_KEY>
QJJBUDFGEKAPPR-VZCXRCSSSA-N

> <FORMULA>
C47H92NO8P

> <MOLECULAR_WEIGHT>
830.226

> <EXACT_MASS>
829.656055924

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
105.49407520303106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(octadecanoyloxy)propoxy})phosphinic acid

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
13.9926295595155

> <ALOGPS_LOGS>
-7.38

> <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>
238.99780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(2-[(13Z)-docos-13-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

HMDB0114003
     RDKit          3D
PE-NMe2(18:0/22:1(13Z))
149148  0  0  0  0  0  0  0  0999 V2000
   -7.4507    3.7477   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    4.2253   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    3.1969    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247    3.7345    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    2.8172    2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    2.6481    3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886    1.7776    4.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.3902    4.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.5844    5.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.2256    5.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(18:0/22:1(13Z))                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
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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      31.618  21.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.285  20.619   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.952  21.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.619  20.619   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.354  17.730   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      53.354  16.290   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      52.021  18.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.688  17.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.355  18.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.022  17.730   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.689  18.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.356  17.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.023  18.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.690  17.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.357  18.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.024  17.730   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.691  18.501   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.358  17.730   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.818  17.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.485  18.501   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.152  17.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.819  18.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.486  17.730   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.153  18.501   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.820  17.730   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.487  18.501   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.154  17.730   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   36                                                       
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   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END
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3D PDB for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

COMPND    HMDB0114003
HETATM    1  C1  UNL     1      -7.451   3.748  -1.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.250   4.225  -0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.902   3.197   0.682  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.725   3.735   1.415  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.216   2.817   2.525  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.317   2.648   3.520  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.989   1.778   4.707  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.657   0.390   4.208  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.365  -0.584   5.248  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.232  -1.226   5.357  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.113  -1.041   4.447  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.753  -2.303   3.684  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.397  -3.467   4.539  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.054  -4.648   3.635  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.209  -4.995   2.764  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.867  -6.176   1.845  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.650  -5.830   1.003  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.862  -4.568   0.213  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.408  -4.308  -0.598  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.308  -3.015  -1.332  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.527  -2.723  -2.160  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.438  -1.402  -2.804  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.260  -0.389  -2.068  1.00  0.00           O  
HETATM   24  O2  UNL     1       1.533  -1.178  -4.150  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.448   0.102  -4.717  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.359   0.409  -5.660  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.902   0.154  -5.058  1.00  0.00           O  
HETATM   28  C25 UNL     1      -1.355  -1.112  -4.809  1.00  0.00           C  
HETATM   29  O4  UNL     1      -0.577  -2.063  -5.201  1.00  0.00           O  
HETATM   30  C26 UNL     1      -2.619  -1.406  -4.149  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.058  -0.302  -3.226  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.947  -0.009  -2.293  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.287   0.915  -1.136  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.983   1.247  -0.399  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.213   1.996   0.873  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.016   2.506   1.523  1.00  0.00           C  
HETATM   37  C33 UNL     1       1.131   1.506   1.775  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.236   2.253   2.480  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.516   1.537   2.711  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.199   1.163   1.400  1.00  0.00           C  
HETATM   41  C37 UNL     1       5.545   0.588   1.539  1.00  0.00           C  
HETATM   42  C38 UNL     1       5.796  -0.676   2.231  1.00  0.00           C  
HETATM   43  C39 UNL     1       5.202  -1.927   1.646  1.00  0.00           C  
HETATM   44  C40 UNL     1       5.671  -3.076   2.530  1.00  0.00           C  
HETATM   45  C41 UNL     1       5.222  -4.397   2.024  1.00  0.00           C  
HETATM   46  C42 UNL     1       3.749  -4.574   1.903  1.00  0.00           C  
HETATM   47  C43 UNL     1       2.821   0.543  -5.255  1.00  0.00           C  
HETATM   48  O5  UNL     1       3.746   0.566  -4.215  1.00  0.00           O  
HETATM   49  P1  UNL     1       5.287   0.993  -4.647  1.00  0.00           P  
HETATM   50  O6  UNL     1       5.469   1.314  -6.089  1.00  0.00           O  
HETATM   51  O7  UNL     1       6.414  -0.241  -4.274  1.00  0.00           O  
HETATM   52  O8  UNL     1       5.766   2.348  -3.729  1.00  0.00           O  
HETATM   53  C44 UNL     1       4.715   3.192  -3.484  1.00  0.00           C  
HETATM   54  C45 UNL     1       5.198   4.372  -2.663  1.00  0.00           C  
HETATM   55  N1  UNL     1       4.169   5.302  -2.362  1.00  0.00           N  
HETATM   56  C46 UNL     1       3.639   6.059  -3.442  1.00  0.00           C  
HETATM   57  C47 UNL     1       4.187   5.913  -1.083  1.00  0.00           C  
HETATM   58  H1  UNL     1      -7.623   2.659  -1.108  1.00  0.00           H  
HETATM   59  H2  UNL     1      -8.367   4.306  -0.982  1.00  0.00           H  
HETATM   60  H3  UNL     1      -7.240   3.933  -2.300  1.00  0.00           H  
HETATM   61  H4  UNL     1      -6.534   5.170   0.101  1.00  0.00           H  
HETATM   62  H5  UNL     1      -5.383   4.408  -1.053  1.00  0.00           H  
HETATM   63  H6  UNL     1      -6.832   3.097   1.272  1.00  0.00           H  
HETATM   64  H7  UNL     1      -5.627   2.236   0.184  1.00  0.00           H  
HETATM   65  H8  UNL     1      -3.949   3.993   0.693  1.00  0.00           H  
HETATM   66  H9  UNL     1      -5.077   4.675   1.940  1.00  0.00           H  
HETATM   67  H10 UNL     1      -4.015   1.843   1.987  1.00  0.00           H  
HETATM   68  H11 UNL     1      -3.291   3.266   2.927  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.664   3.670   3.861  1.00  0.00           H  
HETATM   70  H13 UNL     1      -6.183   2.196   2.943  1.00  0.00           H  
HETATM   71  H14 UNL     1      -5.931   1.666   5.310  1.00  0.00           H  
HETATM   72  H15 UNL     1      -4.228   2.195   5.360  1.00  0.00           H  
HETATM   73  H16 UNL     1      -5.570   0.033   3.632  1.00  0.00           H  
HETATM   74  H17 UNL     1      -3.892   0.513   3.429  1.00  0.00           H  
HETATM   75  H18 UNL     1      -5.184  -0.762   5.983  1.00  0.00           H  
HETATM   76  H19 UNL     1      -3.100  -1.963   6.197  1.00  0.00           H  
HETATM   77  H20 UNL     1      -2.136  -0.186   3.765  1.00  0.00           H  
HETATM   78  H21 UNL     1      -1.211  -0.822   5.113  1.00  0.00           H  
HETATM   79  H22 UNL     1      -0.837  -2.076   3.062  1.00  0.00           H  
HETATM   80  H23 UNL     1      -2.571  -2.482   2.986  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.510  -3.196   5.160  1.00  0.00           H  
HETATM   82  H25 UNL     1      -2.166  -3.795   5.237  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.863  -5.515   4.305  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.168  -4.359   3.040  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.587  -4.221   2.098  1.00  0.00           H  
HETATM   86  H29 UNL     1      -3.082  -5.296   3.420  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.737  -6.353   1.200  1.00  0.00           H  
HETATM   88  H31 UNL     1      -1.672  -7.035   2.509  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.265  -5.789   1.632  1.00  0.00           H  
HETATM   90  H33 UNL     1      -0.501  -6.677   0.293  1.00  0.00           H  
HETATM   91  H34 UNL     1      -1.127  -3.697   0.825  1.00  0.00           H  
HETATM   92  H35 UNL     1      -1.711  -4.776  -0.484  1.00  0.00           H  
HETATM   93  H36 UNL     1       0.521  -5.157  -1.291  1.00  0.00           H  
HETATM   94  H37 UNL     1       1.225  -4.346   0.130  1.00  0.00           H  
HETATM   95  H38 UNL     1      -0.551  -3.124  -2.043  1.00  0.00           H  
HETATM   96  H39 UNL     1       0.040  -2.167  -0.660  1.00  0.00           H  
HETATM   97  H40 UNL     1       1.747  -3.552  -2.858  1.00  0.00           H  
HETATM   98  H41 UNL     1       2.426  -2.695  -1.470  1.00  0.00           H  
HETATM   99  H42 UNL     1       1.305   0.810  -3.839  1.00  0.00           H  
HETATM  100  H43 UNL     1       0.451  -0.035  -6.656  1.00  0.00           H  
HETATM  101  H44 UNL     1       0.368   1.522  -5.827  1.00  0.00           H  
HETATM  102  H45 UNL     1      -2.625  -2.402  -3.642  1.00  0.00           H  
HETATM  103  H46 UNL     1      -3.400  -1.420  -4.989  1.00  0.00           H  
HETATM  104  H47 UNL     1      -3.217   0.612  -3.872  1.00  0.00           H  
HETATM  105  H48 UNL     1      -4.004  -0.607  -2.734  1.00  0.00           H  
HETATM  106  H49 UNL     1      -1.459  -0.926  -1.951  1.00  0.00           H  
HETATM  107  H50 UNL     1      -1.165   0.550  -2.863  1.00  0.00           H  
HETATM  108  H51 UNL     1      -2.980   0.348  -0.486  1.00  0.00           H  
HETATM  109  H52 UNL     1      -2.705   1.847  -1.522  1.00  0.00           H  
HETATM  110  H53 UNL     1      -0.577   0.241  -0.109  1.00  0.00           H  
HETATM  111  H54 UNL     1      -0.307   1.806  -1.047  1.00  0.00           H  
HETATM  112  H55 UNL     1      -1.708   1.309   1.634  1.00  0.00           H  
HETATM  113  H56 UNL     1      -1.880   2.877   0.702  1.00  0.00           H  
HETATM  114  H57 UNL     1      -0.253   2.932   2.533  1.00  0.00           H  
HETATM  115  H58 UNL     1       0.423   3.403   0.975  1.00  0.00           H  
HETATM  116  H59 UNL     1       0.795   0.653   2.376  1.00  0.00           H  
HETATM  117  H60 UNL     1       1.519   1.090   0.824  1.00  0.00           H  
HETATM  118  H61 UNL     1       2.507   3.189   1.889  1.00  0.00           H  
HETATM  119  H62 UNL     1       1.839   2.631   3.476  1.00  0.00           H  
HETATM  120  H63 UNL     1       3.305   0.559   3.218  1.00  0.00           H  
HETATM  121  H64 UNL     1       4.205   2.082   3.382  1.00  0.00           H  
HETATM  122  H65 UNL     1       4.295   2.088   0.756  1.00  0.00           H  
HETATM  123  H66 UNL     1       3.548   0.492   0.796  1.00  0.00           H  
HETATM  124  H67 UNL     1       6.245   1.357   2.038  1.00  0.00           H  
HETATM  125  H68 UNL     1       5.974   0.497   0.491  1.00  0.00           H  
HETATM  126  H69 UNL     1       5.594  -0.645   3.340  1.00  0.00           H  
HETATM  127  H70 UNL     1       6.920  -0.851   2.203  1.00  0.00           H  
HETATM  128  H71 UNL     1       4.111  -1.975   1.654  1.00  0.00           H  
HETATM  129  H72 UNL     1       5.568  -2.122   0.627  1.00  0.00           H  
HETATM  130  H73 UNL     1       5.433  -2.933   3.583  1.00  0.00           H  
HETATM  131  H74 UNL     1       6.800  -3.075   2.469  1.00  0.00           H  
HETATM  132  H75 UNL     1       5.662  -5.226   2.653  1.00  0.00           H  
HETATM  133  H76 UNL     1       5.670  -4.597   1.002  1.00  0.00           H  
HETATM  134  H77 UNL     1       3.222  -3.703   2.325  1.00  0.00           H  
HETATM  135  H78 UNL     1       3.379  -5.509   2.404  1.00  0.00           H  
HETATM  136  H79 UNL     1       3.424  -4.694   0.838  1.00  0.00           H  
HETATM  137  H80 UNL     1       2.733   1.595  -5.600  1.00  0.00           H  
HETATM  138  H81 UNL     1       3.157  -0.091  -6.079  1.00  0.00           H  
HETATM  139  H82 UNL     1       7.294   0.214  -4.232  1.00  0.00           H  
HETATM  140  H83 UNL     1       4.134   3.496  -4.352  1.00  0.00           H  
HETATM  141  H84 UNL     1       3.988   2.650  -2.814  1.00  0.00           H  
HETATM  142  H85 UNL     1       6.005   4.953  -3.201  1.00  0.00           H  
HETATM  143  H86 UNL     1       5.682   4.055  -1.719  1.00  0.00           H  
HETATM  144  H87 UNL     1       3.750   7.139  -3.219  1.00  0.00           H  
HETATM  145  H88 UNL     1       2.555   5.828  -3.520  1.00  0.00           H  
HETATM  146  H89 UNL     1       4.176   5.899  -4.404  1.00  0.00           H  
HETATM  147  H90 UNL     1       5.123   5.654  -0.551  1.00  0.00           H  
HETATM  148  H91 UNL     1       3.262   5.721  -0.495  1.00  0.00           H  
HETATM  149  H92 UNL     1       4.204   7.034  -1.225  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   97   98
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   47   99
CONECT   26   27  100  101
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34  108  109
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39   40  120  121
CONECT   40   41  122  123
CONECT   41   42  124  125
CONECT   42   43  126  127
CONECT   43   44  128  129
CONECT   44   45  130  131
CONECT   45   46  132  133
CONECT   46  134  135  136
CONECT   47   48  137  138
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  139
CONECT   52   53
CONECT   53   54  140  141
CONECT   54   55  142  143
CONECT   55   56   57
CONECT   56  144  145  146
CONECT   57  147  148  149
END
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SMILES for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0114003 (PE-NMe2(18:0/22:1(13Z)))

InChI=1S/C47H92NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h19,21,45H,5-18,20,22-44H2,1-4H3,(H,51,52)/b21-19-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-stearoyl-2-erucoyl-sn-glycero-3-phospho-N,N-dimethylethanolamineSMPDB, HMDB
PE-NMe2(18:0/22:1)SMPDB, HMDB
PE-NMe2(18:0/22:1n9)SMPDB, HMDB
PE-NMe2(18:0/22:1w9)SMPDB, HMDB
PE-NMe2(40:1)SMPDB, HMDB
DMPE(18:0/22:1(13Z))SMPDB, HMDB
DMPE(18:0/22:1)SMPDB, HMDB
DMPE(18:0/22:1n9)SMPDB, HMDB
DMPE(18:0/22:1w9)SMPDB, HMDB
DMPE(40:1)SMPDB, HMDB
dimethylphosphatidylethanolamineSMPDB, HMDB
N-dimethylphosphatidylethanolamineSMPDB, HMDB
phosphatidyl-N-dimethylethanolamineSMPDB, HMDB
phosphatidyl-N,N-dimethylethanolamineSMPDB, HMDB
PE-NMe2(18:0/22:1(13Z))SMPDB
[2-(dimethylamino)Ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(octadecanoyloxy)propoxy})phosphinateGenerator, HMDB
Chemical FormulaC47H92NO8P
Average Molecular Weight830.226
Monoisotopic Molecular Weight829.656055924
IUPAC Name[2-(dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(octadecanoyloxy)propoxy})phosphinic acid
Traditional Name2-(dimethylamino)ethoxy(2-[(13Z)-docos-13-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C47H92NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h19,21,45H,5-18,20,22-44H2,1-4H3,(H,51,52)/b21-19-
InChI KeyQJJBUDFGEKAPPR-VZCXRCSSSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentDimethylphosphatidylethanolamines
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.61ALOGPS
logP13.99ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.6 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity239 m³·mol⁻¹ChemAxon
Polarizability105.49 ųChemAxon
Number of Rings0ChemAxon
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]+305.32431661259
DarkChem[M-H]-290.91431661259
DeepCCS[M+H]+296.26530932474
DeepCCS[M-H]-293.8730932474
DeepCCS[M-2H]-326.85830932474
DeepCCS[M+Na]+303.22130932474
AllCCS[M+H]+298.632859911
AllCCS[M+H-H2O]+298.532859911
AllCCS[M+NH4]+298.632859911
AllCCS[M+Na]+298.632859911
AllCCS[M-H]-291.732859911
AllCCS[M+Na-2H]-298.132859911
AllCCS[M+HCOO]-305.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(18:0/22:1(13Z))[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC4753.9Standard polar33892256
PE-NMe2(18:0/22:1(13Z))[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC5165.6Standard non polar33892256
PE-NMe2(18:0/22:1(13Z))[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC5618.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 10V, Positive-QTOFsplash10-001i-4100001290-1d1a5d152433c6d2d2b22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 20V, Positive-QTOFsplash10-00di-9200001310-7ab513bd5ed82da6c6842021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 40V, Positive-QTOFsplash10-00di-4900000000-c7e03c51c4ce08afe0fd2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 10V, Negative-QTOFsplash10-004i-0300000090-9e6a6c673279c7f3d2772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 20V, Negative-QTOFsplash10-00pl-8988721060-f63b9c7e7d5cab04284c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:0/22:1(13Z)) 40V, Negative-QTOFsplash10-00or-9823200000-1840c135a3c8682247662021-09-25Wishart 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 Compound131821112
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