Showing metabocard for PC(20:2(11Z,14Z)/16:1(9Z)) (MMDBc0033987)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:11:34 UTC
Update Date2024-04-30 20:19:36 UTC
Metabolite IDMMDBc0033987
Metabolite Identification
Common NamePC(20:2(11Z,14Z)/16:1(9Z))
DescriptionPC(20:2(11Z,14Z)/16:1(9Z)) 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)/16:1(9Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position and one chain of palmitoleic acid at the C-2 position. The eicosadienoic acid moiety is derived from fish oils and liver, while the palmitoleic acid moiety is derived from animal fats and vegetable oils. 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:0x00007fdb48a4f4e0>


  Mrv0541 02251201312D          

 54 53  0  0  1  0            999 V2000
    5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.1447    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
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   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
   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
   30.2368   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.0822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302    5.0822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9802    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    4.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.6072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9638    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7888    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    2.1947    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
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 21  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  2  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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 45 48  1  0  0  0  0
 48 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
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  CHG  2  46  -1  51   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb48a4f4e0>

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3D SDF for #<Metabolite:0x00007fdb48a4f4e0>

  Mrv0541 02251201312D          

 54 53  0  0  1  0            999 V2000
    5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.1447    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
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   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
   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
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   30.2368   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.0822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302    5.0822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9802    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    4.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.6072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9638    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7888    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    2.1947    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
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  7  6  1  4  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 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
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  CHG  2  46  -1  51   1
M  END
> <DATABASE_ID>
MMDBc0033987

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,42H,6-13,15,18,22-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
VPDVXUMWNZFISL-HUESYALOSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.0975

> <EXACT_MASS>
783.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.9558347817638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.50

> <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>
111.19000000000001

> <JCHEM_REFRACTIVITY>
237.61889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb48a4f4e0>
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PDB for #<Metabolite:0x00007fdb48a4f4e0>
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      11.097  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.431  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.764  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.098  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.432  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.765  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.099  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.102  11.797   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.436  14.107   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      36.437  13.337   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      37.771  15.647   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.775  15.647   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      55.108  16.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.108  17.957   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.442  18.727   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.442  20.267   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      57.776  21.037   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.776  22.577   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.769  11.797   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      35.103  11.027   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      35.103   9.487   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      36.643   9.487   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      33.563   9.487   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      35.103   7.947   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      33.769   7.177   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.769   5.637   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      32.436   4.867   0.000  0.00  0.00           N+1
HETATM   52  C   UNK     0      31.666   6.201   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.206   3.533   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.102   4.097   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   19   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

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3D PDB for #<Metabolite:0x00007fdb48a4f4e0>
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SMILES for #<Metabolite:0x00007fdb48a4f4e0>
CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fdb48a4f4e0>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,42H,6-13,15,18,22-41H2,1-5H3/t42-/m1/s1
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SynonymsNot Available
Molecular FormulaC44H82NO8P
Average Mass784.0975
Monoisotopic Mass783.577805117
IUPAC Name(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,42H,6-13,15,18,22-41H2,1-5H3/t42-/m1/s1
InChI KeyVPDVXUMWNZFISL-HUESYALOSA-N