Hmdb loader

Showing metabocard for PE-NMe(22:0/20:3(8Z,11Z,14Z)) (HMDB0113524)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 23:19:02 UTC
Update Date2022-11-30 19:25:04 UTC
HMDB IDHMDB0113524
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe(22:0/20:3(8Z,11Z,14Z))
DescriptionPE-NMe(22:0/20:3(8Z,11Z,14Z)) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it 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(22:0/20:3(8Z,11Z,14Z)), in particular, consists of one chain of behenic acid at the C-1 position and one chain of dihomo-gamma-linolenic 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?1563873375
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

PE-NMe(22:0/20:3(8Z,11Z,14Z))
  Mrv1652309161700022D          

 59 58  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
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M  END
Download

3D MOL for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

HMDB0113524
     RDKit          3D
PE-NMe(22:0/20:3(8Z,11Z,14Z))
148147  0  0  0  0  0  0  0  0999 V2000
   15.7019   -3.8290    3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9782   -3.5880    1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9657   -2.4816    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455   -1.1720    2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681   -0.1155    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5243   -0.5213    3.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -0.6427    3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4047   -0.4635    2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599    0.6244    2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158    1.7230    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    2.3278    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    1.5344    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862    1.1382   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    1.4078   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.2254   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053   -0.1716   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712    0.9387   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    0.7687    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -0.3932    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.2818    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -1.8677   -0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -0.2248   -0.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.9796   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -0.5036   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7365    3.7862   -7.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4523   -4.5017    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1000   -2.7987    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3150    1.6782   -2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    0.4424   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377   -0.6560   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562   -0.2951    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

PE-NMe(22:0/20:3(8Z,11Z,14Z))
  Mrv1652309161700022D          

 59 58  0  0  1  0            999 V2000
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   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
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   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
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   17.6525   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0113524

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,27,29,46,49H,4-12,14,16-18,20,22-26,28,30-45H2,1-3H3,(H,52,53)/b15-13-,21-19-,29-27-

> <INCHI_KEY>
NXMAHUSJWKFWST-SSMVKCPESA-N

> <FORMULA>
C48H90NO8P

> <MOLECULAR_WEIGHT>
840.221

> <EXACT_MASS>
839.64040586

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
105.20222054457616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(docosanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.69

> <JCHEM_LOGP>
14.034519187440564

> <ALOGPS_LOGS>
-7.45

> <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>
245.13830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(docosanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

HMDB0113524
     RDKit          3D
PE-NMe(22:0/20:3(8Z,11Z,14Z))
148147  0  0  0  0  0  0  0  0999 V2000
   15.7019   -3.8290    3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9782   -3.5880    1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9657   -2.4816    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455   -1.1720    2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681   -0.1155    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5243   -0.5213    3.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -0.6427    3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(22:0/20:3(8Z,11Z,14Z))                     
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
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HETATM   12  C   UNK     0      64.305  20.186   0.000  0.00  0.00           C+0
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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
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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      31.618  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.285  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.952  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.619  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.286  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.953  20.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.620  21.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.287  20.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.860  17.711   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.527  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.194  17.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.654  17.711   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.321  16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.988  17.711   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.448  17.711   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.115  16.940   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.782  17.711   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.449  16.940   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.116  17.711   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.783  16.940   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   39                                                       
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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   15   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END
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3D PDB for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

COMPND    HMDB0113524
HETATM    1  C1  UNL     1      15.702  -3.829   3.229  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.978  -3.588   1.935  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.966  -2.482   2.035  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.546  -1.172   2.419  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.468  -0.116   2.545  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.524  -0.521   3.638  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.286  -0.643   3.481  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.405  -0.464   2.329  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.460   0.624   2.714  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.116   1.723   2.217  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.600   2.328   0.939  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.504   1.534   0.137  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.186   1.138  -1.078  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.968   1.408  -1.827  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.054   0.225  -2.065  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.305  -0.172  -0.787  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.371   0.939  -0.396  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.629   0.769   0.857  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.663  -0.393   0.972  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.634  -0.282   0.007  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.861  -1.868  -0.447  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.727  -0.225  -0.863  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.061  -0.980  -1.771  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.788  -0.504  -2.293  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.225  -0.039  -1.429  1.00  0.00           O  
HETATM   26  C23 UNL     1      -0.009   1.187  -0.833  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.095   1.777  -1.091  1.00  0.00           O  
HETATM   28  C24 UNL     1      -1.002   1.808   0.053  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.797   0.977   0.971  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.618  -0.093   0.300  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.531   0.395  -0.752  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.551   1.403  -0.455  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.628   1.008   0.495  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.581   2.164   0.800  1.00  0.00           C  
HETATM   35  C31 UNL     1      -7.676   1.664   1.746  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.506   0.627   1.058  1.00  0.00           C  
HETATM   37  C33 UNL     1      -9.290   1.269  -0.050  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.021   0.193  -0.888  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.726  -0.753   0.036  1.00  0.00           C  
HETATM   40  C36 UNL     1     -11.567  -1.751  -0.696  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.072  -2.790   0.313  1.00  0.00           C  
HETATM   42  C38 UNL     1     -12.750  -2.207   1.473  1.00  0.00           C  
HETATM   43  C39 UNL     1     -13.987  -1.429   1.302  1.00  0.00           C  
HETATM   44  C40 UNL     1     -15.156  -2.203   0.735  1.00  0.00           C  
HETATM   45  C41 UNL     1     -15.444  -3.400   1.646  1.00  0.00           C  
HETATM   46  C42 UNL     1     -15.686  -2.994   3.066  1.00  0.00           C  
HETATM   47  C43 UNL     1     -16.852  -2.063   3.261  1.00  0.00           C  
HETATM   48  C44 UNL     1     -16.907  -1.741   4.766  1.00  0.00           C  
HETATM   49  C45 UNL     1       3.014  -0.794  -3.107  1.00  0.00           C  
HETATM   50  O5  UNL     1       3.003   0.580  -3.228  1.00  0.00           O  
HETATM   51  P1  UNL     1       3.848   0.989  -4.629  1.00  0.00           P  
HETATM   52  O6  UNL     1       3.992  -0.243  -5.499  1.00  0.00           O  
HETATM   53  O7  UNL     1       5.371   1.534  -4.228  1.00  0.00           O  
HETATM   54  O8  UNL     1       2.956   2.157  -5.499  1.00  0.00           O  
HETATM   55  C46 UNL     1       2.674   3.221  -4.613  1.00  0.00           C  
HETATM   56  C47 UNL     1       1.868   4.246  -5.383  1.00  0.00           C  
HETATM   57  N1  UNL     1       2.556   4.776  -6.523  1.00  0.00           N  
HETATM   58  C48 UNL     1       2.736   3.786  -7.572  1.00  0.00           C  
HETATM   59  H1  UNL     1      15.006  -3.685   4.092  1.00  0.00           H  
HETATM   60  H2  UNL     1      16.572  -3.162   3.305  1.00  0.00           H  
HETATM   61  H3  UNL     1      16.086  -4.890   3.223  1.00  0.00           H  
HETATM   62  H4  UNL     1      14.452  -4.502   1.564  1.00  0.00           H  
HETATM   63  H5  UNL     1      15.716  -3.379   1.118  1.00  0.00           H  
HETATM   64  H6  UNL     1      13.100  -2.799   2.627  1.00  0.00           H  
HETATM   65  H7  UNL     1      13.533  -2.387   0.972  1.00  0.00           H  
HETATM   66  H8  UNL     1      15.337  -0.832   1.707  1.00  0.00           H  
HETATM   67  H9  UNL     1      15.060  -1.259   3.418  1.00  0.00           H  
HETATM   68  H10 UNL     1      12.929  -0.053   1.591  1.00  0.00           H  
HETATM   69  H11 UNL     1      13.936   0.848   2.785  1.00  0.00           H  
HETATM   70  H12 UNL     1      13.026  -0.699   4.618  1.00  0.00           H  
HETATM   71  H13 UNL     1      10.719  -0.991   4.435  1.00  0.00           H  
HETATM   72  H14 UNL     1       9.749  -1.425   2.306  1.00  0.00           H  
HETATM   73  H15 UNL     1      10.826  -0.460   1.356  1.00  0.00           H  
HETATM   74  H16 UNL     1       8.952   0.369   3.713  1.00  0.00           H  
HETATM   75  H17 UNL     1       8.364   2.409   2.727  1.00  0.00           H  
HETATM   76  H18 UNL     1       8.734   2.778   0.409  1.00  0.00           H  
HETATM   77  H19 UNL     1      10.207   3.268   1.233  1.00  0.00           H  
HETATM   78  H20 UNL     1      11.526   1.297   0.452  1.00  0.00           H  
HETATM   79  H21 UNL     1      10.944   0.510  -1.645  1.00  0.00           H  
HETATM   80  H22 UNL     1       8.405   2.304  -1.491  1.00  0.00           H  
HETATM   81  H23 UNL     1       9.315   1.678  -2.888  1.00  0.00           H  
HETATM   82  H24 UNL     1       7.292   0.442  -2.811  1.00  0.00           H  
HETATM   83  H25 UNL     1       8.638  -0.656  -2.346  1.00  0.00           H  
HETATM   84  H26 UNL     1       8.056  -0.295   0.021  1.00  0.00           H  
HETATM   85  H27 UNL     1       6.773  -1.100  -0.987  1.00  0.00           H  
HETATM   86  H28 UNL     1       5.618   1.038  -1.274  1.00  0.00           H  
HETATM   87  H29 UNL     1       6.844   1.925  -0.389  1.00  0.00           H  
HETATM   88  H30 UNL     1       6.347   0.780   1.711  1.00  0.00           H  
HETATM   89  H31 UNL     1       4.992   1.689   1.008  1.00  0.00           H  
HETATM   90  H32 UNL     1       4.182  -0.226   2.002  1.00  0.00           H  
HETATM   91  H33 UNL     1       5.233  -1.341   1.100  1.00  0.00           H  
HETATM   92  H34 UNL     1       2.166  -2.088  -1.685  1.00  0.00           H  
HETATM   93  H35 UNL     1       0.272  -1.374  -2.842  1.00  0.00           H  
HETATM   94  H36 UNL     1       0.935   0.285  -3.107  1.00  0.00           H  
HETATM   95  H37 UNL     1      -1.678   2.509  -0.541  1.00  0.00           H  
HETATM   96  H38 UNL     1      -0.426   2.527   0.681  1.00  0.00           H  
HETATM   97  H39 UNL     1      -1.139   0.541   1.747  1.00  0.00           H  
HETATM   98  H40 UNL     1      -2.449   1.688   1.555  1.00  0.00           H  
HETATM   99  H41 UNL     1      -3.143  -0.663   1.110  1.00  0.00           H  
HETATM  100  H42 UNL     1      -1.920  -0.832  -0.121  1.00  0.00           H  
HETATM  101  H43 UNL     1      -4.139  -0.541  -1.066  1.00  0.00           H  
HETATM  102  H44 UNL     1      -2.961   0.591  -1.677  1.00  0.00           H  
HETATM  103  H45 UNL     1      -5.074   1.762  -1.399  1.00  0.00           H  
HETATM  104  H46 UNL     1      -4.062   2.322  -0.058  1.00  0.00           H  
HETATM  105  H47 UNL     1      -6.264   0.212  -0.001  1.00  0.00           H  
HETATM  106  H48 UNL     1      -5.327   0.581   1.444  1.00  0.00           H  
HETATM  107  H49 UNL     1      -5.994   2.870   1.426  1.00  0.00           H  
HETATM  108  H50 UNL     1      -6.981   2.609  -0.101  1.00  0.00           H  
HETATM  109  H51 UNL     1      -7.165   1.215   2.599  1.00  0.00           H  
HETATM  110  H52 UNL     1      -8.285   2.537   2.083  1.00  0.00           H  
HETATM  111  H53 UNL     1      -9.261   0.250   1.826  1.00  0.00           H  
HETATM  112  H54 UNL     1      -7.889  -0.226   0.773  1.00  0.00           H  
HETATM  113  H55 UNL     1     -10.109   1.904   0.357  1.00  0.00           H  
HETATM  114  H56 UNL     1      -8.666   1.825  -0.754  1.00  0.00           H  
HETATM  115  H57 UNL     1     -10.741   0.798  -1.511  1.00  0.00           H  
HETATM  116  H58 UNL     1      -9.324  -0.254  -1.608  1.00  0.00           H  
HETATM  117  H59 UNL     1      -9.936  -1.245   0.655  1.00  0.00           H  
HETATM  118  H60 UNL     1     -11.335  -0.116   0.740  1.00  0.00           H  
HETATM  119  H61 UNL     1     -12.360  -1.263  -1.255  1.00  0.00           H  
HETATM  120  H62 UNL     1     -10.908  -2.295  -1.396  1.00  0.00           H  
HETATM  121  H63 UNL     1     -12.664  -3.549  -0.264  1.00  0.00           H  
HETATM  122  H64 UNL     1     -11.160  -3.318   0.669  1.00  0.00           H  
HETATM  123  H65 UNL     1     -11.993  -1.573   2.028  1.00  0.00           H  
HETATM  124  H66 UNL     1     -12.916  -3.064   2.211  1.00  0.00           H  
HETATM  125  H67 UNL     1     -13.818  -0.586   0.604  1.00  0.00           H  
HETATM  126  H68 UNL     1     -14.282  -0.991   2.290  1.00  0.00           H  
HETATM  127  H69 UNL     1     -14.920  -2.642  -0.245  1.00  0.00           H  
HETATM  128  H70 UNL     1     -16.028  -1.572   0.675  1.00  0.00           H  
HETATM  129  H71 UNL     1     -16.374  -3.857   1.253  1.00  0.00           H  
HETATM  130  H72 UNL     1     -14.645  -4.136   1.593  1.00  0.00           H  
HETATM  131  H73 UNL     1     -14.777  -2.579   3.559  1.00  0.00           H  
HETATM  132  H74 UNL     1     -15.907  -3.929   3.641  1.00  0.00           H  
HETATM  133  H75 UNL     1     -16.819  -1.162   2.666  1.00  0.00           H  
HETATM  134  H76 UNL     1     -17.828  -2.561   3.060  1.00  0.00           H  
HETATM  135  H77 UNL     1     -17.061  -2.717   5.305  1.00  0.00           H  
HETATM  136  H78 UNL     1     -15.870  -1.418   5.013  1.00  0.00           H  
HETATM  137  H79 UNL     1     -17.639  -0.972   5.005  1.00  0.00           H  
HETATM  138  H80 UNL     1       3.949  -1.246  -2.823  1.00  0.00           H  
HETATM  139  H81 UNL     1       2.419  -1.332  -3.843  1.00  0.00           H  
HETATM  140  H82 UNL     1       5.730   2.139  -4.894  1.00  0.00           H  
HETATM  141  H83 UNL     1       2.012   2.801  -3.814  1.00  0.00           H  
HETATM  142  H84 UNL     1       3.586   3.650  -4.203  1.00  0.00           H  
HETATM  143  H85 UNL     1       0.960   3.707  -5.761  1.00  0.00           H  
HETATM  144  H86 UNL     1       1.518   5.061  -4.761  1.00  0.00           H  
HETATM  145  H87 UNL     1       3.528   5.084  -6.270  1.00  0.00           H  
HETATM  146  H88 UNL     1       2.857   4.354  -8.540  1.00  0.00           H  
HETATM  147  H89 UNL     1       3.665   3.219  -7.443  1.00  0.00           H  
HETATM  148  H90 UNL     1       1.837   3.150  -7.721  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7    7   70
CONECT    7    8   71
CONECT    8    9   72   73
CONECT    9   10   10   74
CONECT   10   11   75
CONECT   11   12   76   77
CONECT   12   13   13   78
CONECT   13   14   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49   92
CONECT   24   25   93   94
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39  115  116
CONECT   39   40  117  118
CONECT   40   41  119  120
CONECT   41   42  121  122
CONECT   42   43  123  124
CONECT   43   44  125  126
CONECT   44   45  127  128
CONECT   45   46  129  130
CONECT   46   47  131  132
CONECT   47   48  133  134
CONECT   48  135  136  137
CONECT   49   50  138  139
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  140
CONECT   54   55
CONECT   55   56  141  142
CONECT   56   57  143  144
CONECT   57   58  145
CONECT   58  146  147  148
END
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SMILES for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
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INCHI for HMDB0113524 (PE-NMe(22:0/20:3(8Z,11Z,14Z)))

InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,27,29,46,49H,4-12,14,16-18,20,22-26,28,30-45H2,1-3H3,(H,52,53)/b15-13-,21-19-,29-27-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-behenoyl-2-dihomo-gamma-linolenoyl-sn-glycero-3-phosphoethanolamine-N-monomethylSMPDB, HMDB
PE-NMe(22:0/20:3)SMPDB, HMDB
PE-NMe(22:0/20:3n6)SMPDB, HMDB
PE-NMe(22:0/20:3w6)SMPDB, HMDB
PE-NMe(42:3)SMPDB, HMDB
MMPE(22:0/20:3(8Z,11Z,14Z))SMPDB, HMDB
MMPE(22:0/20:3)SMPDB, HMDB
MMPE(22:0/20:3n6)SMPDB, HMDB
MMPE(22:0/20:3w6)SMPDB, HMDB
MMPE(42:3)SMPDB, HMDB
monomethylphosphatidylethanolamineSMPDB, HMDB
N-monomethylphosphatidylethanolamineSMPDB, HMDB
phosphatidyl-N-methylethanolamineSMPDB, HMDB
PE-NMe(22:0/20:3(8Z,11Z,14Z))SMPDB
[3-(Docosanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy][2-(methylamino)ethoxy]phosphinateGenerator, HMDB
Chemical FormulaC48H90NO8P
Average Molecular Weight840.221
Monoisotopic Molecular Weight839.64040586
IUPAC Name[3-(docosanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid
Traditional Name3-(docosanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,27,29,46,49H,4-12,14,16-18,20,22-26,28,30-45H2,1-3H3,(H,52,53)/b15-13-,21-19-,29-27-
InChI KeyNXMAHUSJWKFWST-SSMVKCPESA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentMonomethylphosphatidylethanolamines
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP9.69ALOGPS
logP14.03ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.39 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity245.14 m³·mol⁻¹ChemAxon
Polarizability105.2 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]+311.60431661259
DarkChem[M-H]-298.28131661259
DeepCCS[M+H]+298.79430932474
DeepCCS[M-H]-296.39930932474
DeepCCS[M-2H]-329.36130932474
DeepCCS[M+Na]+304.70730932474
AllCCS[M+H]+299.532859911
AllCCS[M+H-H2O]+299.532859911
AllCCS[M+NH4]+299.532859911
AllCCS[M+Na]+299.532859911
AllCCS[M-H]-293.132859911
AllCCS[M+Na-2H]-300.032859911
AllCCS[M+HCOO]-307.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe(22:0/20:3(8Z,11Z,14Z))[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC5269.3Standard polar33892256
PE-NMe(22:0/20:3(8Z,11Z,14Z))[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC5404.4Standard non polar33892256
PE-NMe(22:0/20:3(8Z,11Z,14Z))[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC5826.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/20:3(8Z,11Z,14Z)) 10V, Negative-QTOFsplash10-0f79-1400000190-dba5d10794ddb6ebcf472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/20:3(8Z,11Z,14Z)) 20V, Negative-QTOFsplash10-0fa9-6908051020-cc3155caba68fcecd6342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/20:3(8Z,11Z,14Z)) 40V, Negative-QTOFsplash10-0fb9-9502000000-c093588ba7442c0586432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/20:3(8Z,11Z,14Z)) 10V, Positive-QTOFsplash10-0006-4100002390-da44de8e6c16bcd536ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/20:3(8Z,11Z,14Z)) 20V, Positive-QTOFsplash10-0a4i-9200008620-7e1dc07c92294da07b962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/20:3(8Z,11Z,14Z)) 40V, Positive-QTOFsplash10-0a4i-6922000000-db4c12d3dee597841a732021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131820636
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