NP-MRD: Showing NP-Card for 1-18:1-2-trans-16:1-phosphatidylglycerol (NP0339665)

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Record Information

Version

2.0

Created at

2024-09-11 22:57:17 UTC

Updated at

2024-09-11 22:57:17 UTC

NP-MRD ID

NP0339665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301292D          

 51 50  0  0  0  0            999 V2000
   -0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    6.7618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5697    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    9.2368    0.0000 O   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
  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 05272301292D          

 51 50  0  0  0  0            999 V2000
   -0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    6.7618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5697    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    9.2368    0.0000 O   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
  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>
NP0339665

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C40H75O10P/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/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
RKUHYANOZYJDLK-UHFFFAOYNA-M

> <FORMULA>
C40H74O10P

> <MOLECULAR_WEIGHT>
745.996

> <EXACT_MASS>
745.502509161

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1300443354088

> <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 octadec-9-enoate

> <JCHEM_LOGP>
11.102345536

> <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>
205.62240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadec-9-enoate

> <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      -0.810   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.523   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.857   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.191   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.524   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.858   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.192   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.525   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.859   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.862   6.462   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      23.196   8.772   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.197   8.002   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.530  10.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.865  10.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.199  11.082   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.199  12.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.533  13.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.533  14.932   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.866  15.702   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.866  17.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.200  18.012   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.200  19.552   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.534  20.322   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.534  21.862   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.863  10.312   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.197  11.082   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      27.197  12.622   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      25.657  12.622   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.737  12.622   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      27.197  14.162   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.530  14.932   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.530  16.472   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.197  17.242   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      27.197  18.782   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      29.864  17.242   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

C₄₀H₇₄O₁₀P

Average Mass

745.9960 Da

Monoisotopic Mass

745.50251 Da

IUPAC Name

3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadec-9-enoate

Traditional Name

3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadec-3-enoyloxy)propyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C40H75O10P/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/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1

InChI Key

RKUHYANOZYJDLK-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	11.1	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	40	ChemAxon
Refractivity	205.62 m³·mol⁻¹	ChemAxon
Polarizability	90.13 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 1-18:1-2-trans-16:1-phosphatidylglycerol (NP0339665)

MOL for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

3D MOL for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

3D SDF for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

3D-SDF for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

PDB for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

3D PDB for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

SMILES for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

INCHI for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

Structure for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)

3D Structure for NP0339665 (1-18:1-2-trans-16:1-phosphatidylglycerol)