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Showing NP-Card for PE(20:3(5Z,8Z,11Z)/18:0) (NP0338960)

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Record Information
Version2.0
Created at2024-09-11 18:56:54 UTC
Updated at2024-09-11 18:56:54 UTC
NP-MRD IDNP0338960
Secondary Accession NumbersNone
Natural Product Identification
Common NamePE(20:3(5Z,8Z,11Z)/18:0)
DescriptionPE(20:3(5Z,8Z,11Z)/18:0) Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. PE(20:3(5Z,8Z,11Z)/18:0), In particular, consists of one chain of mead acid at the C-1 position and one chain of stearic acid at the C-2 position. PE synthesis can occur via two pathways. PE(20:3(5Z,8Z,11Z)/18:0) Is a very strong basic compound (based on its pKa). Within humans, PE(20:3(5Z,8Z,11Z)/18:0) Participates in a number of enzymatic reactions. In particular, PE(20:3(5Z,8Z,11Z)/18:0) Can be biosynthesized from PS(20:3(5Z,8Z,11Z)/18:0) Through its interaction with the enzyme phosphatidylserine decarboxylase. In addition, cytidine monophosphate and PE(20:3(5Z,8Z,11Z)/18:0) Can be biosynthesized from CDP-ethanolamine and DG(20:3(5Z,8Z,11Z)/18:0/0:0) Through the action of the enzyme choline/ethanolaminephosphotransferase. The second involves the decarboxylation of PS. In humans, PE(20:3(5Z,8Z,11Z)/18:0) Is involved in phosphatidylethanolamine biosynthesis. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. 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. PE(20:3(5Z,8Z,11Z)/18:0) Is a phosphatidylethanolamine (PE or GPEtn). PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.G. 18:2, 20:4 And 22:6) On carbon 2. The mead acid moiety is derived from fish oils, liver and kidney, while the stearic acid moiety is derived from animal fats, coco butter and sesame oil.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))


  Mrv0541 02251206462D          

 54 53  0  0  1  0            999 V2000
    3.3129   11.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   12.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   12.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   13.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573   12.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   13.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   13.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   14.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456   13.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776   14.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1897   14.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217   14.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338   14.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0658   15.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8779   15.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   14.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099   15.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2220   15.7967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7540   16.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5661   16.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982   16.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   17.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9102   16.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4423   17.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2543   17.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7864   17.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5985   17.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1305   18.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8505   19.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3825   19.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1025   20.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   20.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0104   21.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1983   21.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6663   20.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8542   21.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3222   20.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5101   20.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9781   20.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1660   20.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6340   19.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020   15.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9700   14.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500   13.6141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260   13.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4740   13.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5300   12.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9980   12.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7460   10.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9420   16.5727    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
  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
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21 54  1  1  0  0  0
M  END
Download

3D MOL for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))

Download
3D SDF for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))

  Mrv0541 02251206462D          

 54 53  0  0  1  0            999 V2000
    3.3129   11.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   12.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   12.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   13.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573   12.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   13.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   13.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   14.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456   13.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776   14.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1897   14.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217   14.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338   14.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0658   15.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8779   15.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   14.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099   15.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2220   15.7967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7540   16.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5661   16.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982   16.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   17.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9102   16.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4423   17.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2543   17.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7864   17.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5985   17.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1305   18.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8505   19.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3825   19.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1025   20.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   20.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0104   21.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1983   21.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6663   20.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8542   21.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3222   20.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5101   20.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9781   20.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1660   20.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6340   19.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020   15.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9700   14.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500   13.6141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260   13.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4740   13.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5300   12.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9980   12.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7460   10.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9420   16.5727    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
  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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 29 30  2  0  0  0  0
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 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
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 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,22-23,27,29,41H,3-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
VFSMZSWKKPWQQW-VQJSHJPSSA-N

> <FORMULA>
C43H80NO8P

> <MOLECULAR_WEIGHT>
770.071

> <EXACT_MASS>
769.562155053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.66833415861802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
12.032562379136754

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
221.95970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))
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PDB for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))
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       6.184  21.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.693  22.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.209  22.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.202  23.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.718  23.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.711  24.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.227  24.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.220  25.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.736  24.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.729  26.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.245  25.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.238  27.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.754  26.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.747  27.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.263  27.676   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.256  28.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.772  28.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.295  27.133   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      28.765  29.759   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      30.281  29.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.274  30.664   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.790  30.393   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      33.783  31.569   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.260  33.018   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      35.299  31.298   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.292  32.475   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.808  32.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.801  33.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.317  33.109   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.310  34.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.788  35.734   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.781  36.911   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.258  38.360   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.742  38.631   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.219  40.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.703  40.351   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.710  39.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.195  39.446   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.201  38.269   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.686  38.541   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.692  37.364   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.177  37.635   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.183  36.458   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.804  28.038   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      29.811  26.862   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      30.333  25.413   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      31.782  25.936   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      28.885  24.890   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      30.856  23.964   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      29.863  22.788   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.386  21.339   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      29.393  20.162   0.000  0.00  0.00           N+0
HETATM   54  H   UNK     0      29.758  30.936   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45   54                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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                                                            
CONECT   45   21   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   21                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

Download
3D PDB for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))
Download
SMILES for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))
[H][C@@](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Download
INCHI for NP0338960 (PE(20:3(5Z,8Z,11Z)/18:0))
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,22-23,27,29,41H,3-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H80NO8P
Average Mass770.0710 Da
Monoisotopic Mass769.56216 Da
IUPAC Name(2-aminoethoxy)[(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadecanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,22-23,27,29,41H,3-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
InChI KeyVFSMZSWKKPWQQW-VQJSHJPSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoethanolamines  
Direct ParentPhosphatidylethanolamines  
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
    • 

  • Phosphoethanolamine
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Fatty acyl
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.16ALOGPS
logP12.03ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity221.96 m³·mol⁻¹ChemAxon
Polarizability93.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB026511  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available