Showing metabocard for PG(14:0(3-OH)/19:iso) (MMDBc0031474)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:50:35 UTC
Update Date2022-08-31 18:11:07 UTC
Metabolite IDMMDBc0031474
Metabolite Identification
Common NamePG(14:0(3-OH)/19:iso)
DescriptionPG(14:0(3-OH)/19:iso) 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(14:0(3-OH)/19:iso), in particular, consists of one 3-hydroxytetradecanoyl chain to the C-1 atom, and one 17-methylocatdecanoyl 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:0x00007f91fd6eae88>


  Mrv0541 10241215452D          

 51 50  0  0  0  0            999 V2000
   30.5171    6.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    9.3690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.2631    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9131    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    0.0000 C   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
  3  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
  7  9  2  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 49 51  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91fd6eae88>

Download
3D SDF for #<Metabolite:0x00007f91fd6eae88>

  Mrv0541 10241215452D          

 51 50  0  0  0  0            999 V2000
   30.5171    6.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    9.3690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.2631    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9131    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    0.0000 C   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
  3  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
  7  9  2  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031474

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC(O)CC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H77O11P/c1-4-5-6-7-8-14-18-21-24-27-35(41)29-39(44)47-32-37(33-49-51(45,46)48-31-36(42)30-40)50-38(43)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-34(2)3/h34-37,40-42H,4-33H2,1-3H3,(H,45,46)

> <INCHI_KEY>
PVFOCSARRACPHJ-UHFFFAOYSA-N

> <FORMULA>
C39H77O11P

> <MOLECULAR_WEIGHT>
752.9958

> <EXACT_MASS>
752.520349818

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
90.13794872712357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({3-[(3-hydroxytetradecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
9.993259548666664

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
201.37300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-[(3-hydroxytetradecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f91fd6eae88>
Download
PDB for #<Metabolite:0x00007f91fd6eae88>
HEADER    PROTEIN                                 24-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-12         0                                  
HETATM    1  O   UNK     0      56.965  11.329   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      56.965  12.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      55.632  13.639   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      54.298  12.869   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      55.632  15.179   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      54.298  15.949   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      54.298  17.489   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      52.758  17.489   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      55.838  17.489   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      54.298  19.029   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      55.632  19.799   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.632  21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      52.964  21.339   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      51.631  22.109   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      51.631  23.649   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.963  23.649   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.293  21.339   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      56.965  22.109   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      58.299  19.799   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      59.633  22.109   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      79.638  19.799   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   12   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   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   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

Download
3D PDB for #<Metabolite:0x00007f91fd6eae88>
Download
SMILES for #<Metabolite:0x00007f91fd6eae88>
CCCCCCCCCCCC(O)CC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
Download
INCHI for #<Metabolite:0x00007f91fd6eae88>
InChI=1S/C39H77O11P/c1-4-5-6-7-8-14-18-21-24-27-35(41)29-39(44)47-32-37(33-49-51(45,46)48-31-36(42)30-40)50-38(43)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-34(2)3/h34-37,40-42H,4-33H2,1-3H3,(H,45,46)
Download
SynonymsNot Available
Molecular FormulaC39H77O11P
Average Mass752.9958
Monoisotopic Mass752.520349818
IUPAC Name(2,3-dihydroxypropoxy)({3-[(3-hydroxytetradecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid
Traditional Name2,3-dihydroxypropoxy(3-[(3-hydroxytetradecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(O)CC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C39H77O11P/c1-4-5-6-7-8-14-18-21-24-27-35(41)29-39(44)47-32-37(33-49-51(45,46)48-31-36(42)30-40)50-38(43)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-34(2)3/h34-37,40-42H,4-33H2,1-3H3,(H,45,46)
InChI KeyPVFOCSARRACPHJ-UHFFFAOYSA-N