Hmdb loader

Showing metabocard for PE-NMe2(18:1(9Z)/18:1(9Z)) (HMDB0010564)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-24 10:42:10 UTC
Update Date2022-11-30 19:03:54 UTC
HMDB IDHMDB0010564
Secondary Accession Numbers
  • HMDB10564
Metabolite Identification
Common NamePE-NMe2(18:1(9Z)/18:1(9Z))
DescriptionPE-NMe2(18:1(9Z)/18:1(9Z)) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions.PE-NMe2(18:1(9Z)/18:1(9Z)), in particular, consists of two 9Z-octadecenoyl 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
Data?1582752845
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))


  Mrv1652307191923482D          

 54 53  0  0  1  0            999 V2000
   19.1937   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2325   -5.6227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2713   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1549   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3101   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4825   -6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0693   -6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9371   -5.1839    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3822   -5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7195   -4.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921   -4.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4842   -5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2665   -4.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0375   -5.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8198   -4.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1957   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9101   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6246   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3391   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0535   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7364   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3087   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1667   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8811   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -4.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0261   -6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8  4  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
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  6 33  1  0  0  0  0
 36 35  1  0  0  0  0
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 39 38  1  0  0  0  0
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 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
  5 52  1  0  0  0  0
 14 54  1  0  0  0  0
M  END
Download

3D MOL for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))

HMDB0010564
     RDKit          3D
PE-NMe2(18:1(9Z)/18:1(9Z))
135134  0  0  0  0  0  0  0  0999 V2000
   -0.1226   -4.2369   -8.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -5.2672   -7.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -4.5863   -6.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -5.6705   -5.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -5.1095   -4.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -4.2011   -4.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -3.6618   -3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -2.8674   -2.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.3262   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.0513   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    0.0453   -2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.8813   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    2.0360   -3.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    3.1058   -3.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    3.9710   -1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    3.2604   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    4.1682    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    3.2175    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    3.0045    2.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    2.5553    1.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    1.6464    2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    1.1695    2.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1747    2.3988    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    3.3782    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    4.7042    2.1575 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2577    5.9079    2.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    5.1435    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    4.2733    3.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    5.1266    2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.7350    3.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5047    5.5341    2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5432   -0.2502   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    0.5874   -2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.1268   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.8252   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    0.6816    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -0.5235    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3741   -2.3530    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0444   -3.3853    4.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -4.5321    3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5502   -5.7765   -8.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7213   -4.0269   -5.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -6.3262   -5.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -6.2089   -6.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -5.9721   -3.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -4.5224   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -4.7398   -5.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -3.3378   -5.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -3.0972   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -4.5514   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1915    0.6316   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    0.9555   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660    0.1380   -3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    1.6062   -4.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    2.4976   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    3.7701   -4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    2.6725   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    4.6888   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    4.6831   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    2.7484   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    2.4755   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    4.8466    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    4.6925    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    2.1990    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7615    0.4641    3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8680    2.0475    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2081    5.0359    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    6.1869    3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    3.7740    3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    4.6037    4.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    5.6750    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    4.5271    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5214    7.7262    3.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    7.4966    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    7.1974    4.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -2.2975   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))


  Mrv1652307191923482D          

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M  END
> <DATABASE_ID>
HMDB0010564

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1

> <INCHI_KEY>
XHPZRQBHFOVLEJ-UNUIOPIBSA-N

> <FORMULA>
C43H82NO8P

> <MOLECULAR_WEIGHT>
772.0868

> <EXACT_MASS>
771.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
93.7758588510984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.06

> <JCHEM_LOGP>
11.852433242848832

> <ALOGPS_LOGS>
-7.27

> <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>
221.71040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))

HMDB0010564
     RDKit          3D
PE-NMe2(18:1(9Z)/18:1(9Z))
135134  0  0  0  0  0  0  0  0999 V2000
   -0.1226   -4.2369   -8.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2169   -3.9777    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0      35.828  -9.460   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.034 -10.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.240  -9.460   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      37.622 -10.496   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.446 -10.496   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.634 -12.568   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      35.596 -12.647   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      39.083  -9.677   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      39.913 -11.126   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      40.543  -8.846   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      38.252  -8.228   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      41.971  -9.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.431  -8.876   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      44.870  -9.731   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      46.330  -8.913   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.628 -13.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.961 -12.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.295 -13.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.629 -12.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.962 -13.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.296 -12.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.630 -13.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.963 -12.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.297 -13.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.631 -13.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.965 -12.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.298 -13.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.632 -12.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.966 -13.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.299 -12.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.633 -13.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.967 -12.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.300 -13.338   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.300 -14.878   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.439  -9.726   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.773 -10.496   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.107  -9.726   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.440 -10.496   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.774  -9.726   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.108 -10.496   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.441  -9.726   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.775 -10.496   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.109  -9.726   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.442  -9.726   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.776 -10.496   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.110  -9.726   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.443 -10.496   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.777  -9.726   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.111 -10.496   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.445  -9.726   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.778 -10.496   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.112  -9.726   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      29.112  -8.186   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      44.849 -11.405   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   52                                                       
CONECT    6    2   33                                                       
CONECT    7    2                                                            
CONECT    8    9   10    4   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   13   10                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   54                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18                                                       
CONECT   18   17   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    6                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   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    5                                                  
CONECT   53   52                                                            
CONECT   54   14                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))

COMPND    HMDB0010564
HETATM    1  C1  UNL     1      -0.123  -4.237  -8.672  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.763  -5.267  -7.762  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.437  -4.586  -6.579  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.038  -5.671  -5.725  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.726  -5.109  -4.493  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.846  -4.201  -4.899  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.542  -3.662  -3.672  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.584  -2.867  -2.847  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.288  -2.326  -1.661  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.401  -1.051  -1.428  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.877   0.045  -2.268  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.089   0.881  -2.661  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.812   2.036  -3.514  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.900   3.106  -3.158  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.051   3.971  -1.987  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.970   3.260  -0.699  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.072   4.168   0.528  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.965   3.218   1.699  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.927   3.004   2.466  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.777   2.555   1.939  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.512   1.646   2.963  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.055   1.170   2.735  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.175   2.399   2.865  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.528   3.378   1.950  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.482   4.704   2.157  1.00  0.00           P  
HETATM   26  O4  UNL     1      -0.258   5.908   2.687  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.045   5.144   0.601  1.00  0.00           O  
HETATM   28  O6  UNL     1       1.795   4.273   3.069  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.879   5.127   2.949  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.055   4.735   3.773  1.00  0.00           C  
HETATM   31  N1  UNL     1       5.098   5.744   3.523  1.00  0.00           N  
HETATM   32  C24 UNL     1       5.505   5.534   2.126  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.614   7.080   3.680  1.00  0.00           C  
HETATM   34  O7  UNL     1      -0.975   0.580   1.462  1.00  0.00           O  
HETATM   35  C26 UNL     1      -0.585  -0.711   1.175  1.00  0.00           C  
HETATM   36  O8  UNL     1      -0.255  -1.465   2.107  1.00  0.00           O  
HETATM   37  C27 UNL     1      -0.552  -1.213  -0.217  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.853  -1.019  -0.850  1.00  0.00           C  
HETATM   39  C29 UNL     1       0.735  -1.524  -2.231  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.890  -1.511  -3.136  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.543  -0.250  -3.515  1.00  0.00           C  
HETATM   42  C32 UNL     1       3.196   0.587  -2.494  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.320  -0.127  -1.759  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.852   0.825  -0.769  1.00  0.00           C  
HETATM   45  C35 UNL     1       4.921   0.682   0.533  1.00  0.00           C  
HETATM   46  C36 UNL     1       4.455  -0.523   1.258  1.00  0.00           C  
HETATM   47  C37 UNL     1       5.652  -1.101   1.984  1.00  0.00           C  
HETATM   48  C38 UNL     1       5.374  -2.353   2.755  1.00  0.00           C  
HETATM   49  C39 UNL     1       4.344  -2.149   3.798  1.00  0.00           C  
HETATM   50  C40 UNL     1       4.044  -3.385   4.609  1.00  0.00           C  
HETATM   51  C41 UNL     1       3.557  -4.532   3.809  1.00  0.00           C  
HETATM   52  C42 UNL     1       2.297  -4.298   3.046  1.00  0.00           C  
HETATM   53  C43 UNL     1       1.111  -3.941   3.904  1.00  0.00           C  
HETATM   54  H1  UNL     1       0.640  -3.711  -8.033  1.00  0.00           H  
HETATM   55  H2  UNL     1      -0.839  -3.533  -9.111  1.00  0.00           H  
HETATM   56  H3  UNL     1       0.430  -4.775  -9.457  1.00  0.00           H  
HETATM   57  H4  UNL     1       0.024  -5.917  -7.373  1.00  0.00           H  
HETATM   58  H5  UNL     1      -1.550  -5.776  -8.340  1.00  0.00           H  
HETATM   59  H6  UNL     1      -2.244  -3.904  -6.961  1.00  0.00           H  
HETATM   60  H7  UNL     1      -0.721  -4.027  -5.949  1.00  0.00           H  
HETATM   61  H8  UNL     1      -1.215  -6.326  -5.384  1.00  0.00           H  
HETATM   62  H9  UNL     1      -2.794  -6.209  -6.340  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.078  -5.972  -3.889  1.00  0.00           H  
HETATM   64  H11 UNL     1      -1.977  -4.522  -3.899  1.00  0.00           H  
HETATM   65  H12 UNL     1      -4.610  -4.740  -5.509  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.420  -3.338  -5.477  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.464  -3.097  -3.934  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.847  -4.551  -3.060  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.851  -3.613  -2.415  1.00  0.00           H  
HETATM   70  H17 UNL     1      -3.003  -2.144  -3.420  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.728  -3.036  -0.956  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.941  -0.735  -0.516  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.314  -0.264  -3.150  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.192   0.632  -1.587  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.751   0.955  -1.816  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.666   0.138  -3.353  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.432   1.606  -4.514  1.00  0.00           H  
HETATM   78  H25 UNL     1      -5.803   2.498  -3.878  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.805   3.770  -4.099  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.826   2.673  -3.147  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.162   4.689  -1.999  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.915   4.683  -2.048  1.00  0.00           H  
HETATM   83  H30 UNL     1      -2.971   2.748  -0.562  1.00  0.00           H  
HETATM   84  H31 UNL     1      -4.730   2.475  -0.581  1.00  0.00           H  
HETATM   85  H32 UNL     1      -3.228   4.847   0.594  1.00  0.00           H  
HETATM   86  H33 UNL     1      -5.044   4.693   0.545  1.00  0.00           H  
HETATM   87  H34 UNL     1      -2.508   2.199   3.922  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.160   0.768   2.977  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.762   0.464   3.528  1.00  0.00           H  
HETATM   90  H37 UNL     1      -0.260   2.740   3.919  1.00  0.00           H  
HETATM   91  H38 UNL     1       0.868   2.047   2.731  1.00  0.00           H  
HETATM   92  H39 UNL     1       0.521   4.734  -0.106  1.00  0.00           H  
HETATM   93  H40 UNL     1       3.208   5.036   1.871  1.00  0.00           H  
HETATM   94  H41 UNL     1       2.589   6.187   3.070  1.00  0.00           H  
HETATM   95  H42 UNL     1       4.509   3.774   3.419  1.00  0.00           H  
HETATM   96  H43 UNL     1       3.868   4.604   4.839  1.00  0.00           H  
HETATM   97  H44 UNL     1       6.604   5.675   2.028  1.00  0.00           H  
HETATM   98  H45 UNL     1       5.269   4.527   1.769  1.00  0.00           H  
HETATM   99  H46 UNL     1       4.979   6.277   1.503  1.00  0.00           H  
HETATM  100  H47 UNL     1       5.521   7.726   3.870  1.00  0.00           H  
HETATM  101  H48 UNL     1       4.158   7.497   2.754  1.00  0.00           H  
HETATM  102  H49 UNL     1       3.968   7.197   4.564  1.00  0.00           H  
HETATM  103  H50 UNL     1      -0.762  -2.298  -0.292  1.00  0.00           H  
HETATM  104  H51 UNL     1      -1.282  -0.636  -0.828  1.00  0.00           H  
HETATM  105  H52 UNL     1       1.578  -1.651  -0.262  1.00  0.00           H  
HETATM  106  H53 UNL     1       1.130   0.009  -0.685  1.00  0.00           H  
HETATM  107  H54 UNL     1       0.380  -2.608  -2.137  1.00  0.00           H  
HETATM  108  H55 UNL     1      -0.141  -1.007  -2.740  1.00  0.00           H  
HETATM  109  H56 UNL     1       1.521  -1.974  -4.119  1.00  0.00           H  
HETATM  110  H57 UNL     1       2.650  -2.307  -2.820  1.00  0.00           H  
HETATM  111  H58 UNL     1       1.753   0.398  -4.017  1.00  0.00           H  
HETATM  112  H59 UNL     1       3.317  -0.470  -4.315  1.00  0.00           H  
HETATM  113  H60 UNL     1       3.781   1.383  -3.103  1.00  0.00           H  
HETATM  114  H61 UNL     1       2.581   1.211  -1.845  1.00  0.00           H  
HETATM  115  H62 UNL     1       4.005  -1.044  -1.295  1.00  0.00           H  
HETATM  116  H63 UNL     1       5.097  -0.331  -2.547  1.00  0.00           H  
HETATM  117  H64 UNL     1       5.236   1.774  -1.207  1.00  0.00           H  
HETATM  118  H65 UNL     1       5.356   1.520   1.091  1.00  0.00           H  
HETATM  119  H66 UNL     1       3.723  -0.254   2.059  1.00  0.00           H  
HETATM  120  H67 UNL     1       4.059  -1.256   0.556  1.00  0.00           H  
HETATM  121  H68 UNL     1       6.444  -1.226   1.220  1.00  0.00           H  
HETATM  122  H69 UNL     1       6.028  -0.283   2.663  1.00  0.00           H  
HETATM  123  H70 UNL     1       6.351  -2.707   3.142  1.00  0.00           H  
HETATM  124  H71 UNL     1       4.945  -3.088   2.014  1.00  0.00           H  
HETATM  125  H72 UNL     1       4.682  -1.366   4.509  1.00  0.00           H  
HETATM  126  H73 UNL     1       3.408  -1.761   3.333  1.00  0.00           H  
HETATM  127  H74 UNL     1       3.235  -3.108   5.334  1.00  0.00           H  
HETATM  128  H75 UNL     1       4.910  -3.677   5.215  1.00  0.00           H  
HETATM  129  H76 UNL     1       3.348  -5.373   4.534  1.00  0.00           H  
HETATM  130  H77 UNL     1       4.303  -4.951   3.105  1.00  0.00           H  
HETATM  131  H78 UNL     1       2.045  -5.283   2.550  1.00  0.00           H  
HETATM  132  H79 UNL     1       2.451  -3.582   2.216  1.00  0.00           H  
HETATM  133  H80 UNL     1       0.960  -4.759   4.641  1.00  0.00           H  
HETATM  134  H81 UNL     1       1.142  -2.938   4.326  1.00  0.00           H  
HETATM  135  H82 UNL     1       0.217  -3.978   3.223  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   87   88
CONECT   22   23   34   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   92
CONECT   28   29
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   33
CONECT   32   97   98   99
CONECT   33  100  101  102
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45   45  117
CONECT   45   46  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53  131  132
CONECT   53  133  134  135
END
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SMILES for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))

[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0010564 (PE-NMe2(18:1(9Z)/18:1(9Z)))

InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamineChEBI
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterionChEBI
Chemical FormulaC43H82NO8P
Average Molecular Weight772.0868
Monoisotopic Molecular Weight771.577805117
IUPAC Name[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1
InChI KeyXHPZRQBHFOVLEJ-UNUIOPIBSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility4.2e-05 g/LALOGPS
logP9.06ALOGPS
logP11.85ChemAxon
logS-7.3ALOGPS
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 Count42ChemAxon
Refractivity221.71 m³·mol⁻¹ChemAxon
Polarizability93.78 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]+290.38531661259
DarkChem[M-H]-274.32231661259
DeepCCS[M+H]+287.35630932474
DeepCCS[M-H]-284.9630932474
DeepCCS[M-2H]-317.84330932474
DeepCCS[M+Na]+293.26830932474
AllCCS[M+H]+285.632859911
AllCCS[M+H-H2O]+285.532859911
AllCCS[M+NH4]+285.632859911
AllCCS[M+Na]+285.632859911
AllCCS[M-H]-271.632859911
AllCCS[M+Na-2H]-278.532859911
AllCCS[M+HCOO]-286.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(18:1(9Z)/18:1(9Z))[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC4577.5Standard polar33892256
PE-NMe2(18:1(9Z)/18:1(9Z))[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC4732.6Standard non polar33892256
PE-NMe2(18:1(9Z)/18:1(9Z))[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC5174.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE-NMe2(18:1(9Z)/18:1(9Z)),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC5150.3Semi standard non polar33892256
PE-NMe2(18:1(9Z)/18:1(9Z)),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC4466.2Standard non polar33892256
PE-NMe2(18:1(9Z)/18:1(9Z)),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC5508.7Standard polar33892256
PE-NMe2(18:1(9Z)/18:1(9Z)),1TBDMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC5394.1Semi standard non polar33892256
PE-NMe2(18:1(9Z)/18:1(9Z)),1TBDMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC4517.3Standard non polar33892256
PE-NMe2(18:1(9Z)/18:1(9Z)),1TBDMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC5535.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:1(9Z)/18:1(9Z)) 10V, Positive-QTOFsplash10-00di-3100004900-e32b6b4388a8b1c3183d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:1(9Z)/18:1(9Z)) 20V, Positive-QTOFsplash10-00di-9100007200-d8e658c4747b6e9c0ff92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:1(9Z)/18:1(9Z)) 40V, Positive-QTOFsplash10-00di-4900000000-57ba2bddf68efdd131402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:1(9Z)/18:1(9Z)) 10V, Negative-QTOFsplash10-00di-0300000900-d5a55a9f88eaec37ce172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:1(9Z)/18:1(9Z)) 20V, Negative-QTOFsplash10-05wv-7894840500-544754fb9d3d8b6ab5872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:1(9Z)/18:1(9Z)) 40V, Negative-QTOFsplash10-00pi-9850210000-affb3cdfca9a491c610b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 ID7825972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547022
PDB IDNot Available
ChEBI ID85680
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  8. 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..