Showing metabocard for PG(17:0/18:1(11Z)) (MMDBc0030281)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:01:16 UTC
Update Date2023-02-07 22:24:51 UTC
Metabolite IDMMDBc0030281
Metabolite Identification
Common NamePG(17:0/18:1(11Z))
DescriptionPG(18:1(11Z)/17:0) 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(18:1(11Z)/17:0), in particular, consists of one 11Z-octadecenoyl chain to the C-1 atom, and one heptadecanoyl 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
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f923a2c4560>


  Mrv0541 05311207222D          

 56 55  0  0  0  0            999 V2000
   12.4400    2.7177    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
   11.7256    3.1302    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
   11.7256    3.9552    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
   11.0111    4.3677    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
   11.0111    5.1927    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
   10.2966    5.6052    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
   10.2966    6.4302    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
    9.5822    6.8427    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
    8.8677    6.4302    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
    8.1532    6.8427    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
    7.4387    6.4302    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
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    9.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   10.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
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 18 16  1  0  0  0  0
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 31 29  1  0  0  0  0
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 33 31  1  0  0  0  0
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 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
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 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
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 44 40  2  0  0  0  0
 45 41  2  0  0  0  0
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 49 35  1  0  0  0  0
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 39 51  1  1  0  0  0
 51 41  1  0  0  0  0
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 52 50  1  0  0  0  0
 53 13  1  0  0  0  0
 54 15  1  0  0  0  0
 38 55  1  6  0  0  0
 39 56  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923a2c4560>

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3D SDF for #<Metabolite:0x00007f923a2c4560>

  Mrv0541 05311207222D          

 56 55  0  0  0  0            999 V2000
   12.4400    2.7177    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
   11.7256    3.1302    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
   11.7256    3.9552    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
   11.0111    4.3677    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
   11.0111    5.1927    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
   10.2966    5.6052    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
   10.2966    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4204    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5822    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2940    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
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 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
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 39 51  1  1  0  0  0
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 52 46  1  0  0  0  0
 52 47  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 13  1  0  0  0  0
 54 15  1  0  0  0  0
 38 55  1  6  0  0  0
 39 56  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030281

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,38-39,42-43H,3-12,14,16-37H2,1-2H3,(H,46,47)/b15-13-/t38-,39+/m0/s1

> <INCHI_KEY>
LTIMJOQJSBVVQU-LFZSHSSHSA-N

> <FORMULA>
C41H79O10P

> <MOLECULAR_WEIGHT>
763.0337

> <EXACT_MASS>
762.54108526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
92.0872461763627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(heptadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
11.908835857666666

> <ALOGPS_LOGS>
-6.94

> <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>
148.82

> <JCHEM_REFRACTIVITY>
210.22850000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-(heptadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f923a2c4560>
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PDB for #<Metabolite:0x00007f923a2c4560>
HEADER    PROTEIN                                 31-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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+0
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  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+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    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   53                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   54                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   40                                                       
CONECT   33   31   41                                                       
CONECT   34   38   42                                                       
CONECT   35   38   49                                                       
CONECT   36   39   48                                                       
CONECT   37   39   50                                                       
CONECT   38   34   35   43   55                                             
CONECT   39   36   37   51   56                                             
CONECT   40   32   44   48                                                  
CONECT   41   33   45   51                                                  
CONECT   42   34                                                            
CONECT   43   38                                                            
CONECT   44   40                                                            
CONECT   45   41                                                            
CONECT   46   52                                                            
CONECT   47   52                                                            
CONECT   48   36   40                                                       
CONECT   49   35   52                                                       
CONECT   50   37   52                                                       
CONECT   51   39   41                                                       
CONECT   52   46   47   49   50                                             
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   38                                                            
CONECT   56   39                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

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3D PDB for #<Metabolite:0x00007f923a2c4560>
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SMILES for #<Metabolite:0x00007f923a2c4560>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(O)CO
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INCHI for #<Metabolite:0x00007f923a2c4560>
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,38-39,42-43H,3-12,14,16-37H2,1-2H3,(H,46,47)/b15-13-/t38-,39+/m0/s1
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SynonymsNot Available
Molecular FormulaC41H79O10P
Average Mass763.0337
Monoisotopic Mass762.54108526
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-3-(heptadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy(2R)-3-(heptadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(O)CO
InChI Identifier
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,38-39,42-43H,3-12,14,16-37H2,1-2H3,(H,46,47)/b15-13-/t38-,39+/m0/s1
InChI KeyLTIMJOQJSBVVQU-LFZSHSSHSA-N