Showing metabocard for Cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo) (MMDBc0031655)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:43:06 UTC
Update Date2022-08-31 18:22:50 UTC
Metabolite IDMMDBc0031655
Metabolite Identification
Common NameCyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, N-C18:0 cyclo)
DescriptionCyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-c18:0 cyclo) belongs to the class of Phosphatidylglycerols. These are glycerophosphoglycerols in which two saturated fatty acids are bonded to the 1-glycerol moiety through ester linkages. (inferred from compound structure)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f12413e49c8>


  Mrv0541 08141218182D          

 55 56  0  0  0  0            999 V2000
  -20.5658    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1368    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8816    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3105    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7079    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7395    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8664   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2789    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3888    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3092    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2763    6.9237    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
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 18 14  1  0  0  0  0
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 22 16  1  0  0  0  0
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 30 24  1  0  0  0  0
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 39 37  1  0  0  0  0
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 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 29  1  0  0  0  0
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 45 33  1  0  0  0  0
 46 41  1  0  0  0  0
 47 43  2  0  0  0  0
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 51 35  1  0  0  0  0
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 53 36  1  0  0  0  0
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 55 49  1  0  0  0  0
 55 50  2  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
M  CHG  1  49  -1
M  END
Download

3D MOL for #<Metabolite:0x00007f12413e49c8>

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3D SDF for #<Metabolite:0x00007f12413e49c8>

  Mrv0541 08141218182D          

 55 56  0  0  0  0            999 V2000
  -20.5658    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1368    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1645    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4501    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2644    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0250    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7382    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3092    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 40 28  1  0  0  0  0
 40 32  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
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 43 29  1  0  0  0  0
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 45 33  1  0  0  0  0
 46 41  1  0  0  0  0
 47 43  2  0  0  0  0
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 51 35  1  0  0  0  0
 51 43  1  0  0  0  0
 52 34  1  0  0  0  0
 53 36  1  0  0  0  0
 54 42  1  0  0  0  0
 54 44  1  0  0  0  0
 55 49  1  0  0  0  0
 55 50  2  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
M  CHG  1  49  -1
M  END
> <DATABASE_ID>
MMDBc0031655

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1

> <INCHI_KEY>
ACOSNNHXZDLJJE-UHFFFAOYSA-M

> <FORMULA>
C44H82O10P

> <MOLECULAR_WEIGHT>
802.0896

> <EXACT_MASS>
801.564560356

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
95.40281962184635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
12.046813429333334

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.64999999999998

> <JCHEM_REFRACTIVITY>
217.9792000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f12413e49c8>
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PDB for #<Metabolite:0x00007f12413e49c8>
HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   19                                                       
CONECT    8    6   20                                                       
CONECT    9   11   13                                                       
CONECT   10   12   14                                                       
CONECT   11    9   15                                                       
CONECT   12   10   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   21                                                       
CONECT   16   12   22                                                       
CONECT   17   13   23                                                       
CONECT   18   14   24                                                       
CONECT   19    7   25                                                       
CONECT   20    8   26                                                       
CONECT   21   15   27                                                       
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   37                                                       
CONECT   26   20   38                                                       
CONECT   27   21   39                                                       
CONECT   28   22   40                                                       
CONECT   29   23   43                                                       
CONECT   30   24   44                                                       
CONECT   31   37   39                                                       
CONECT   32   38   40                                                       
CONECT   33   41   45                                                       
CONECT   34   41   52                                                       
CONECT   35   42   51                                                       
CONECT   36   42   53                                                       
CONECT   37   25   31   39                                                  
CONECT   38   26   32   40                                                  
CONECT   39   27   31   37                                                  
CONECT   40   28   32   38                                                  
CONECT   41   33   34   46                                                  
CONECT   42   35   36   54                                                  
CONECT   43   29   47   51                                                  
CONECT   44   30   48   54                                                  
CONECT   45   33                                                            
CONECT   46   41                                                            
CONECT   47   43                                                            
CONECT   48   44                                                            
CONECT   49   55                                                            
CONECT   50   55                                                            
CONECT   51   35   43                                                       
CONECT   52   34   55                                                       
CONECT   53   36   55                                                       
CONECT   54   42   44                                                       
CONECT   55   49   50   52   53                                             
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

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3D PDB for #<Metabolite:0x00007f12413e49c8>
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SMILES for #<Metabolite:0x00007f12413e49c8>
CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC
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INCHI for #<Metabolite:0x00007f12413e49c8>
InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1
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Synonyms
ValueSource
1-[(2,3-Dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoic acidGenerator
Molecular FormulaC44H82O10P
Average Mass802.0896
Monoisotopic Mass801.564560356
IUPAC Name1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate
Traditional Name1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CAS Registry NumberNot Available
SMILES
CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC
InChI Identifier
InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1
InChI KeyACOSNNHXZDLJJE-UHFFFAOYSA-M