NP-MRD: Showing NP-Card for 1-18:3-2-trans-16:1-phosphatidylglycerol (NP0339786)

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Record Information

Version

2.0

Created at

2024-09-11 23:33:10 UTC

Updated at

2024-09-11 23:33:10 UTC

NP-MRD ID

NP0339786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-18:3-2-trans-16:1-phosphatidylglycerol

Description

Based on a literature review very few articles have been published on 1-18:3-2-Trans-16:1-Phosphatidylglycerol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302052D          

 51 50  0  0  0  0            999 V2000
    4.0060    9.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    9.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    8.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    8.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    5.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    5.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973    5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    4.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788    5.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    5.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6302    6.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5551    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3250    5.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4533    5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3516    7.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215    7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2498    8.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0198    8.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481    9.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9180    9.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0464   10.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163   10.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9446   11.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187    6.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9886    6.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169    7.6684    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020    7.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9319    7.5401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2453    8.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    8.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    9.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   10.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6302   10.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    9.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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  2  0  0  0  0
 18 20  1  0  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  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 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
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  CHG  1  45  -1
M  END


  Mrv2104 05272302052D          

 51 50  0  0  0  0            999 V2000
    4.0060    9.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    9.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    8.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    8.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    5.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    5.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973    5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    4.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788    5.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    5.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6302    6.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5551    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3250    5.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4533    5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3516    7.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215    7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2498    8.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0198    8.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481    9.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9180    9.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0464   10.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163   10.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9446   11.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187    6.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9886    6.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169    7.6684    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020    7.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9319    7.5401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2453    8.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    8.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    9.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   10.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6302   10.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    9.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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  2  0  0  0  0
 18 20  1  0  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  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 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
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
NP0339786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
DSOFJFHIQQEFSK-UHFFFAOYNA-M

> <FORMULA>
C40H70O10P

> <MOLECULAR_WEIGHT>
741.964

> <EXACT_MASS>
741.471209032

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.15962897906311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_LOGP>
10.378502222666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737637666515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
207.8556

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       7.478  17.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.041  17.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.801  15.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.364  15.144   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.124  13.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.322  12.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.083  11.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.280  10.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.717  10.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.915   9.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.352  10.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.987   9.889   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.185   8.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.622   9.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.862  10.995   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.299  11.548   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.497  10.580   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.257   9.059   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.934  11.134   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.131  10.166   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.569  10.719   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.766   9.751   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.204  10.304   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.443  11.825   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.401   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.838   9.889   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.036   8.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.473   9.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.713  10.995   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.150  11.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.390  13.070   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.827  13.623   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.066  15.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.504  15.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.743  17.219   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.180  17.772   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.420  19.293   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.857  19.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.097  21.368   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.808  12.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.245  12.793   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      24.485  14.314   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      22.964  14.554   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.006  14.075   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      24.724  15.836   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      26.162  16.389   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.401  17.910   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.204  18.878   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      25.443  20.399   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      27.838  18.463   0.000  0.00  0.00           O+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                                                       
CONECT   22   21   23   41                                                  
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                                                            
CONECT   41   22   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₀O₁₀P

Average Mass

741.9640 Da

Monoisotopic Mass

741.47121 Da

IUPAC Name

3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadeca-9,12,15-trienoate

Traditional Name

3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC(O)CO

InChI Identifier

InChI=1/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1

InChI Key

DSOFJFHIQQEFSK-UHFFFAOYNA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.38	ChemAxon
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	151.65 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	207.86 m³·mol⁻¹	ChemAxon
Polarizability	87.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1-18:3-2-trans-16:1-phosphatidylglycerol (NP0339786)

MOL for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

3D MOL for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

3D SDF for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

3D-SDF for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

PDB for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

3D PDB for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

SMILES for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

INCHI for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

Structure for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)

3D Structure for NP0339786 (1-18:3-2-trans-16:1-phosphatidylglycerol)