Np mrd loader

Showing NP-Card for PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0) (NP0338811)

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Record Information
Version2.0
Created at2024-09-11 17:57:30 UTC
Updated at2024-09-11 17:57:30 UTC
NP-MRD IDNP0338811
Secondary Accession NumbersNone
Natural Product Identification
Common NamePE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0)
DescriptionPE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0) Is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0), In particular, consists of one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl chain to the C-1 atom, and one octadecyl to the C-2 atom. 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. 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. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))


  Mrv0541 02251202512D          

 55 54  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   10.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  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
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  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
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 20 55  1  6  0  0  0
M  END
Download

3D MOL for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))

Download
3D SDF for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))

  Mrv0541 02251202512D          

 55 54  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   10.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  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
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  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
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 20 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338811

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/t44-/m1/s1

> <INCHI_KEY>
PCKXGFCVDCVIHH-USYZEHPZSA-N

> <FORMULA>
C45H80NO7P

> <MOLECULAR_WEIGHT>
778.093

> <EXACT_MASS>
777.567240431

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
95.98213861924128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(octadec-1-en-1-yloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.54

> <JCHEM_LOGP>
12.5906310352255

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.86882188673061

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
233.73340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(octadec-1-en-1-yloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))
Download
PDB for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))
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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      38.843  10.106   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.176  12.416   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.176  13.956   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      41.510  14.726   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.510  16.266   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.844  13.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.844  12.416   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.177  11.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.512  11.646   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.846  12.416   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.846  13.956   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.179  14.726   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.513  13.956   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      54.847  14.726   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.847  16.266   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.180  17.036   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.180  18.576   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.514  19.346   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      57.514  20.886   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      58.848  21.656   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      58.848  23.196   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.509  12.416   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      37.509  13.956   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      36.175  14.726   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      35.405  13.392   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      36.945  16.059   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      34.842  15.496   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      34.842  17.036   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.508  17.806   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      33.508  19.346   0.000  0.00  0.00           N+0
HETATM   55  H   UNK     0      40.176  10.876   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   46   55                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   20   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   20                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

Download
3D PDB for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))
Download
SMILES for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))
[H][C@@](COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC=CCCCCCCCCCCCCCCCC
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INCHI for NP0338811 (PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0))
InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/t44-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC45H80NO7P
Average Mass778.0930 Da
Monoisotopic Mass777.56724 Da
IUPAC Name(2-aminoethoxy)[(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(octadec-1-en-1-yloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(octadec-1-en-1-yloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC=CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/t44-/m1/s1
InChI KeyPCKXGFCVDCVIHH-USYZEHPZSA-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 glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoethanolamines  
Direct ParentGlycerophosphoethanolamines  
Alternative Parents
Substituents
  • Sn-glycero-3-phosphoethanolamine
    • 

  • Glycerol vinyl ether
    • 

  • Phosphoethanolamine
    • 

  • Dialkyl phosphate
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Carboxylic acid ester
    • 

  • Amino acid or derivatives
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • 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
logP9.54ALOGPS
logP12.59ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.31 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity233.73 m³·mol⁻¹ChemAxon
Polarizability95.98 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 IDFDB026833  
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