Np mrd loader

Showing NP-Card for PG(16:1(9Z)/18:3(9Z,12Z,15Z)) (NP0338777)

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Record Information
Version2.0
Created at2024-09-11 17:41:45 UTC
Updated at2024-09-11 17:41:45 UTC
NP-MRD IDNP0338777
Secondary Accession NumbersNone
Natural Product Identification
Common NamePG(16:1(9Z)/18:3(9Z,12Z,15Z))
DescriptionPG(16:1(9Z)/18:3(9Z,12Z,15Z)) is a phosphatidylglycerol. Phosphatidylglycerols consist of a glycerol 3-phosphate backbone esterified to either saturated or unsaturated fatty acids on carbons 1 and 2. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PG(16:1(9Z)/18:3(9Z,12Z,15Z)), in particular, consists of one 9Z-hexadecenoyl chain to the C-1 atom, and one 9Z,12Z,15Z-octadecatrienoyl to the C-2 atom. In E. Coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))


  Mrv0541 02251201472D          

 53 52  0  0  1  0            999 V2000
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   10.9677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8533   11.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   12.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   10.5552    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
  7  6  1  4  0  0  0
  7  8  2  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
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 52  1  1  0  0  0
 28 53  1  1  0  0  0
M  END
Download

3D MOL for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))

Download
3D SDF for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))

  Mrv0541 02251201472D          

 53 52  0  0  1  0            999 V2000
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   10.9677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8533   11.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   12.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   10.5552    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 52  1  1  0  0  0
 28 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37-38,41-42H,3-4,6,8-10,12,15,19-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1

> <INCHI_KEY>
BFIMUUYOALOYGB-QPPIDDCLSA-N

> <FORMULA>
C40H71O10P

> <MOLECULAR_WEIGHT>
742.9595

> <EXACT_MASS>
742.478485004

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.11056713193787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadec-9-enoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
10.378502222666667

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
208.97729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-(hexadec-9-enoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))
Download
PDB for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))
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       8.787  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.454  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.788  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.122  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.455  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.789  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.126  12.773   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.793  14.313   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.459  15.083   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      31.459  16.623   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      32.999  16.623   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      29.919  16.623   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      31.459  18.163   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      30.126  18.933   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.126  20.473   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      31.459  21.243   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      28.792  21.243   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.792  22.783   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      34.127  12.003   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      35.461  14.313   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.797  14.313   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.131  15.083   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      50.131  16.623   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.797  17.393   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.797  18.933   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      47.464  19.703   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.130  18.933   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      34.127  13.543   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      31.459  19.703   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                                                       
CONECT   20   19   21   32   52                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   53                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   20   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   20                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

Download
3D PDB for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))
Download
SMILES for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC
Download
INCHI for NP0338777 (PG(16:1(9Z)/18:3(9Z,12Z,15Z)))
InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37-38,41-42H,3-4,6,8-10,12,15,19-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1
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SynonymsNot Available
Chemical FormulaC40H71O10P
Average Mass742.9595 Da
Monoisotopic Mass742.47849 Da
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadec-9-enoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy(2R)-3-(hexadec-9-enoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37-38,41-42H,3-4,6,8-10,12,15,19-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1
InChI KeyBFIMUUYOALOYGB-QPPIDDCLSA-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 phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoglycerols  
Direct ParentPhosphatidylglycerols  
Alternative Parents
Substituents
  • 1,2-diacylglycerophosphoglycerol
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Fatty acyl
    • 

  • 1,2-diol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • 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
logP7.46ALOGPS
logP10.38ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity208.98 m³·mol⁻¹ChemAxon
Polarizability88.11 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 IDFDB027742  
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