Showing metabocard for PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)) (MMDBc0033992)

Microbial
Human
Animal
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 05:11:47 UTC
Update Date2024-04-30 20:19:40 UTC
Metabolite IDMMDBc0033992
Metabolite Identification
Common NamePC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))
DescriptionPC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)) 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(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position and one chain of a-linolenic acid at the C-2 position. The eicosadienoic acid moiety is derived from fish oils and liver, while the a-linolenic acid moiety is derived from seed oils, especially canola and soybean oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.↵↵While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fade1a9c978>


  Mrv0541 02251201332D          

 56 55  0  0  1  0            999 V2000
    6.6592   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1237    9.6197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.7737    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6631   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3776   12.0947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.7901   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   10.8572    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
  6  5  1  4  0  0  0
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  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
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 12 13  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2  28  -1  33   1
M  END
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3D MOL for #<Metabolite:0x00007fade1a9c978>

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3D SDF for #<Metabolite:0x00007fade1a9c978>

  Mrv0541 02251201332D          

 56 55  0  0  1  0            999 V2000
    6.6592   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1237    9.6197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.7737    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7901   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   10.8572    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
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  6  7  2  0  0  0  0
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  9  8  1  4  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  6  0  0  0
 37 38  1  0  0  0  0
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 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2  28  -1  33   1
M  END
> <DATABASE_ID>
MMDBc0033992

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,44H,6-8,10,12-13,18-19,23,25-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
ZWBUMNLEWHYPRH-USYZEHPZSA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.1189

> <EXACT_MASS>
807.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.86295073817396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
249.05409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fade1a9c978>
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PDB for #<Metabolite:0x00007fade1a9c978>
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      12.431  21.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.764  20.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.764  18.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.098  17.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.098  16.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.432  15.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.432  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.765  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.099  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      33.769  11.797   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      35.103  14.107   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.771  15.647   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      39.104  16.417   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      39.104  17.957   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      37.564  17.957   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      40.644  17.957   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      39.104  19.497   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      40.438  20.267   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.438  21.807   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      41.772  22.577   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      42.542  21.243   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.002  23.911   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.105  23.347   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      39.104  13.337   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      40.438  15.647   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.775  15.647   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.108  16.417   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      55.108  17.957   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      53.775  18.727   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      53.775  20.267   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      52.441  21.037   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      51.107  20.267   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   24   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

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3D PDB for #<Metabolite:0x00007fade1a9c978>
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SMILES for #<Metabolite:0x00007fade1a9c978>
CCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC
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INCHI for #<Metabolite:0x00007fade1a9c978>
InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,44H,6-8,10,12-13,18-19,23,25-43H2,1-5H3/t44-/m1/s1
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SynonymsNot Available
Molecular FormulaC46H82NO8P
Average Mass808.1189
Monoisotopic Mass807.577805117
IUPAC Name(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,44H,6-8,10,12-13,18-19,23,25-43H2,1-5H3/t44-/m1/s1
InChI KeyZWBUMNLEWHYPRH-USYZEHPZSA-N