Showing metabocard for PC(22:2(13Z,16Z)/P-18:0) (MMDBc0034097)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:15:54 UTC
Update Date2024-04-30 20:21:03 UTC
Metabolite IDMMDBc0034097
Metabolite Identification
Common NamePC(22:2(13Z,16Z)/P-18:0)
DescriptionPC(22:2(13Z,16Z)/P-18:0) 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(22:2(13Z,16Z)/P-18:0), in particular, consists of one chain of docosadienoic acid at the C-1 position and one chain of plasmalogen 18:0 at the C-2 position. The docosadienoic acid moiety is derived from animal fats, while the plasmalogen 18:0 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:0x00007fd1200801d0>


  Mrv0541 02251201522D          

 57 56  0  0  0  0            999 V2000
   -4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    2.9388    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.9388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5520    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.4638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5355    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    0.0513    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
  6  7  1  0  0  0  0
  7  8  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
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 37 38  1  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  2  49  -1  54   1
M  END
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3D MOL for #<Metabolite:0x00007fd1200801d0>

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3D SDF for #<Metabolite:0x00007fd1200801d0>

  Mrv0541 02251201522D          

 57 56  0  0  0  0            999 V2000
   -4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3770    2.9388    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.9388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5520    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6625    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5355    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    0.0513    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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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  2  49  -1  54   1
M  END
> <DATABASE_ID>
MMDBc0034097

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,40,43,47H,6-13,15,17-19,21,23-39,41-42,44-46H2,1-5H3

> <INCHI_KEY>
WTPAHBSLQUJOMF-UHFFFAOYSA-N

> <FORMULA>
C48H92NO7P

> <MOLECULAR_WEIGHT>
826.2203

> <EXACT_MASS>
825.661140815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.84104231479593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(docosa-13,16-dienoyloxy)-2-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
11.339277026861591

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
255.2448

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(docosa-13,16-dienoyloxy)-2-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fd1200801d0>
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PDB for #<Metabolite:0x00007fd1200801d0>
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      -9.170  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.836   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.503  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.169   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.835  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.502   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.168  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.166   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.499  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.833   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.167  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.501   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.834  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.168   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.502  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.835   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.169  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.836  10.106   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.837   9.336   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.171  11.646   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.176  12.416   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.176  13.956   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.510  14.726   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.510  16.266   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.844  17.036   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.844  18.576   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.170   7.796   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.504   7.026   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      17.504   5.486   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      19.044   5.486   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      15.964   5.486   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.504   3.946   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.170   3.176   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.170   1.636   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      14.836   0.866   0.000  0.00  0.00           N+1
HETATM   55  C   UNK     0      14.066   2.199   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.606  -0.468   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.503   0.096   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   46                                                  
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   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   20   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

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3D PDB for #<Metabolite:0x00007fd1200801d0>
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SMILES for #<Metabolite:0x00007fd1200801d0>
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fd1200801d0>
InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,40,43,47H,6-13,15,17-19,21,23-39,41-42,44-46H2,1-5H3
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SynonymsNot Available
Molecular FormulaC48H92NO7P
Average Mass826.2203
Monoisotopic Mass825.661140815
IUPAC Name(2-{[3-(docosa-13,16-dienoyloxy)-2-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[3-(docosa-13,16-dienoyloxy)-2-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,40,43,47H,6-13,15,17-19,21,23-39,41-42,44-46H2,1-5H3
InChI KeyWTPAHBSLQUJOMF-UHFFFAOYSA-N