Showing metabocard for PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z)) (MMDBc0034062)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:14:33 UTC
Update Date2024-04-30 20:20:33 UTC
Metabolite IDMMDBc0034062
Metabolite Identification
Common NamePC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z))
DescriptionPC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z)), in particular, consists of one chain of eicosapentaenoic acid at the C-1 position and one chain of plasmalogen 18:1n7 at the C-2 position. The eicosapentaenoic acid moiety is derived from fish oils, liver and kidney, while the plasmalogen 18:1n7 moiety is derived from animal fats, liver and kidney. 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
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb72194cb8>


  Mrv0541 02251201452D          

 55 54  0  0  0  0            999 V2000
   -9.8624    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1480    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2849    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6020    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.3941    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
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 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 34 33  1  4  0  0  0
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 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  CHG  2  47  -1  52   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb72194cb8>

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3D SDF for #<Metabolite:0x00007fdb72194cb8>

  Mrv0541 02251201452D          

 55 54  0  0  0  0            999 V2000
   -9.8624    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1480    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1427    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    0.0809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.4270   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5855   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11 12  1  0  0  0  0
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 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
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 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  CHG  2  47  -1  52   1
M  END
> <DATABASE_ID>
MMDBc0034062

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3

> <INCHI_KEY>
WDNOQSUMHJTAOV-UHFFFAOYSA-N

> <FORMULA>
C46H80NO7P

> <MOLECULAR_WEIGHT>
790.1037

> <EXACT_MASS>
789.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.23158037503293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
9.00245307019492

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927942

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
250.5092

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb72194cb8>
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PDB for #<Metabolite:0x00007fdb72194cb8>
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -18.410   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.076   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.743   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.409   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.075   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.742   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.408   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.074   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.741   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.597   4.001   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.267   7.081   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.267   8.621   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.933   9.391   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.933  10.931   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.599  11.701   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.266  10.931   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.932  11.701   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.598  10.931   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.598   9.391   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.265   8.621   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.265   7.081   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0       8.264   0.151   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0       9.804   0.151   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0       6.724   0.151   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.264  -1.389   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.930  -2.159   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.930  -3.699   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       5.596  -4.469   0.000  0.00  0.00           N+1
HETATM   53  C   UNK     0       4.826  -3.135   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.366  -5.803   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.263  -5.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   20   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

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3D PDB for #<Metabolite:0x00007fdb72194cb8>
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SMILES for #<Metabolite:0x00007fdb72194cb8>
CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fdb72194cb8>
InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3
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SynonymsNot Available
Molecular FormulaC46H80NO7P
Average Mass790.1037
Monoisotopic Mass789.567240431
IUPAC Name(2-{[3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3
InChI KeyWDNOQSUMHJTAOV-UHFFFAOYSA-N