Showing metabocard for PC(20:3(8Z,11Z,14Z)/20:2(11Z,14Z)) (MMDBc0034033)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:13:25 UTC
Update Date2024-04-30 20:20:06 UTC
Metabolite IDMMDBc0034033
Metabolite Identification
Common NamePC(20:3(8Z,11Z,14Z)/20:2(11Z,14Z))
DescriptionPC(20:3(8Z,11Z,14Z)/20:2(11Z,14Z)) 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(20:3(8Z,11Z,14Z)/20:2(11Z,14Z)), in particular, consists of one chain of homo-g-linolenic acid at the C-1 position and one chain of eicosadienoic acid at the C-2 position. The homo-g-linolenic acid moiety is derived from fish oils, liver and kidney, while the eicosadienoic acid moiety is derived from fish oils and liver. 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:0x00007fecb5c3ad80>


  Mrv0541 02241223452D          

 59 58  0  0  1  0            999 V2000
    6.6592    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    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
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    8.3822    0.0000 O   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  2  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 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
   22.3776    6.3197    0.0000 O   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
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    6.3197    0.0000 C   0  0  0  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
   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
   20.2342    6.7322    0.0000 H   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 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
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 23 59  1  6  0  0  0
M  CHG  2  50  -1  55   1
M  END
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3D MOL for #<Metabolite:0x00007fecb5c3ad80>

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3D SDF for #<Metabolite:0x00007fecb5c3ad80>

  Mrv0541 02241223452D          

 59 58  0  0  1  0            999 V2000
    6.6592    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    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
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    8.3822    0.0000 O   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  2  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 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
   22.3776    6.3197    0.0000 O   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
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   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    6.3197    0.0000 C   0  0  0  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
   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
   20.2342    6.7322    0.0000 H   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
  6  7  2  0  0  0  0
  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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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 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
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 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
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 23 59  1  6  0  0  0
M  CHG  2  50  -1  55   1
M  END
> <DATABASE_ID>
MMDBc0034033

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26,28,46H,6-13,18-19,24-25,27,29-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
ORJYHUZZUPRLIN-YACUFSJGSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.94706322513736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosa-11,14-dienoyloxy)-3-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
9.860737415861585

> <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>
-6.744159309193598

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
258.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosa-11,14-dienoyloxy)-3-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb5c3ad80>
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PDB for #<Metabolite:0x00007fecb5c3ad80>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      12.431   8.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.764   9.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.098   8.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.432   9.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.765   8.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.099   9.487   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.433   8.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.766   9.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.766  11.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.100  11.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+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      35.103  15.647   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.437  13.337   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      40.438  14.107   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      41.772  11.797   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.108  11.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.442  11.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      57.776  11.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      59.109  11.027   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      60.443  11.797   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      61.777  11.027   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      63.110  11.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      64.444  11.027   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      65.778  11.797   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.771  15.647   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      39.104  16.417   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      39.104  17.957   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      37.564  17.957   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      40.644  17.957   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      39.104  19.497   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      40.438  20.267   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.438  21.807   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      41.772  22.577   0.000  0.00  0.00           N+1
HETATM   56  C   UNK     0      42.542  21.243   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      41.002  23.911   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.105  23.347   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      37.771  12.567   0.000  0.00  0.00           H+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   47   59                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   46                                                       
CONECT   46   45                                                            
CONECT   47   23   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   23                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

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3D PDB for #<Metabolite:0x00007fecb5c3ad80>
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SMILES for #<Metabolite:0x00007fecb5c3ad80>
[H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC
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INCHI for #<Metabolite:0x00007fecb5c3ad80>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26,28,46H,6-13,18-19,24-25,27,29-45H2,1-5H3/t46-/m1/s1
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SynonymsNot Available
Molecular FormulaC48H86NO8P
Average Mass836.1721
Monoisotopic Mass835.609105245
IUPAC Name(2-{[(2R)-2-(icosa-11,14-dienoyloxy)-3-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(icosa-11,14-dienoyloxy)-3-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26,28,46H,6-13,18-19,24-25,27,29-45H2,1-5H3/t46-/m1/s1
InChI KeyORJYHUZZUPRLIN-YACUFSJGSA-N