Np mrd loader

Showing NP-Card for PE(P-16:0e/16:0) (NP0338719)

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Record Information
Version2.0
Created at2024-09-11 17:16:42 UTC
Updated at2024-09-11 17:16:42 UTC
NP-MRD IDNP0338719
Secondary Accession NumbersNone
Natural Product Identification
Common NamePE(P-16:0e/16:0)
DescriptionPE(P-16:0E/16:0) 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(P-16:0E/16:0), In particular, consists of one 1Z-hexadecenyl chain to the C-1 atom, and one hexadecanoyl 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 NP0338719 (PE(P-16:0e/16:0))


  Mrv0541 02241223582D          

 47 46  0  0  1  0            999 V2000
    3.3072   10.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   10.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   11.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   11.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   11.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   12.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091   12.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123   12.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301   12.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   13.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511   13.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544   13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721   13.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6867   13.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754   14.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6932   14.3608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1964   15.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0142   14.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5174   15.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3352   15.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8384   16.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5239   16.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0272   17.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7126   18.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2159   18.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013   19.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4046   20.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0901   21.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5933   21.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2788   22.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7820   23.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4675   23.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9707   24.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6562   25.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0077   13.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044   12.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8190   12.1817    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5817   12.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0563   11.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1335   11.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   10.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9448   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415    9.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   15.1235    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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  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  1  0  0  0  0
 27 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 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
 40 42  2  0  0  0  0
 40 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
 19 47  1  1  0  0  0
M  END
Download

3D MOL for NP0338719 (PE(P-16:0e/16:0))

Download
3D SDF for NP0338719 (PE(P-16:0e/16:0))

  Mrv0541 02241223582D          

 47 46  0  0  1  0            999 V2000
    3.3072   10.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   10.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   11.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   11.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   11.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   12.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091   12.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123   12.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301   12.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   13.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511   13.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544   13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721   13.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6867   13.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754   14.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6932   14.3608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1964   15.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0142   14.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5174   15.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3352   15.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8384   16.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5239   16.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0272   17.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7126   18.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2159   18.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013   19.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4046   20.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0901   21.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5933   21.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2788   22.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7820   23.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4675   23.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9707   24.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6562   25.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0077   13.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044   12.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8190   12.1817    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5817   12.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0563   11.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1335   11.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   10.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9448   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415    9.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   15.1235    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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  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  1  0  0  0  0
 27 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 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
 40 42  2  0  0  0  0
 40 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
 19 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338719

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/t36-/m1/s1

> <INCHI_KEY>
FDULCEKAOVWBTQ-PSXMRANNSA-N

> <FORMULA>
C37H74NO7P

> <MOLECULAR_WEIGHT>
675.9597

> <EXACT_MASS>
675.520290239

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.86386539330968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(hexadec-1-en-1-yloxy)-2-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
10.843690000116563

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
191.34240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(hexadec-1-en-1-yloxy)-2-(hexadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338719 (PE(P-16:0e/16:0))
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PDB for NP0338719 (PE(P-16:0e/16:0))
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       6.173  18.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.639  19.892   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.166  19.688   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.105  20.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.632  20.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.571  21.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.098  21.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.037  22.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.564  22.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.503  23.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.030  23.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.969  24.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.495  24.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.435  25.993   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.961  25.790   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.549  24.366   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.901  27.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      27.427  26.807   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.367  28.027   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.893  27.824   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      30.832  29.044   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.359  28.841   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.298  30.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.711  31.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.651  32.705   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.064  34.129   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.003  35.349   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.416  36.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.355  37.993   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.768  39.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.707  40.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.120  42.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.060  43.281   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.473  44.705   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.412  45.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.825  47.349   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.014  25.383   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      27.075  24.163   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      27.662  22.739   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      29.086  23.326   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      26.238  22.152   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      28.249  21.315   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      27.310  20.095   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.897  18.672   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      26.957  17.451   0.000  0.00  0.00           N+0
HETATM   47  H   UNK     0      26.840  28.231   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   38   47                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   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                                                            
CONECT   38   19   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   19                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

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3D PDB for NP0338719 (PE(P-16:0e/16:0))
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SMILES for NP0338719 (PE(P-16:0e/16:0))
[H][C@@](COC=CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
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INCHI for NP0338719 (PE(P-16:0e/16:0))
InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/t36-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC37H74NO7P
Average Mass675.9597 Da
Monoisotopic Mass675.52029 Da
IUPAC Name(2-aminoethoxy)[(2R)-3-(hexadec-1-en-1-yloxy)-2-(hexadecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-3-(hexadec-1-en-1-yloxy)-2-(hexadecanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC=CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/t36-/m1/s1
InChI KeyFDULCEKAOVWBTQ-PSXMRANNSA-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 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position,  and one 1Z-alkenyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoethanolamines  
Direct Parent1-(1Z-alkenyl),2-acylglycerophosphoethanolamines  
Alternative Parents
Substituents
  • 1-(1z-alkenyl),2-acylglycerophosphoethanolamine
    • 

  • Glycerol vinyl ether
    • 

  • Phosphoethanolamine
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • 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
logP8.75ALOGPS
logP10.84ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.31 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity191.34 m³·mol⁻¹ChemAxon
Polarizability84.86 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 IDFDB027933  
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