Showing metabocard for PG(19:iso/12:0(3-OH)) (MMDBc0031510)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:52:00 UTC
Update Date2022-08-31 18:11:40 UTC
Metabolite IDMMDBc0031510
Metabolite Identification
Common NamePG(19:iso/12:0(3-OH))
DescriptionPG(19:iso/12:0(3-OH)) 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(19:iso/12:0(3-OH)), in particular, consists of one 17-methylocatdecanoyl chain to the C-1 atom, and one 3-hydroxydodecanoyl 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:0x00007f91f9408b88>


  Mrv0541 10241215472D          

 49 48  0  0  0  0            999 V2000
   32.1374    5.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    6.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    8.6546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.8835    8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335    8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 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
 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
M  END
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3D MOL for #<Metabolite:0x00007f91f9408b88>

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3D SDF for #<Metabolite:0x00007f91f9408b88>

  Mrv0541 10241215472D          

 49 48  0  0  0  0            999 V2000
   32.1374    5.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    6.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    8.6546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.8835    8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335    8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 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
 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
M  END
> <DATABASE_ID>
MMDBc0031510

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H73O11P/c1-4-5-6-7-15-19-22-25-33(39)27-37(42)48-35(31-47-49(43,44)46-29-34(40)28-38)30-45-36(41)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-32(2)3/h32-35,38-40H,4-31H2,1-3H3,(H,43,44)

> <INCHI_KEY>
UOPWRRQJYQWUOE-UHFFFAOYSA-N

> <FORMULA>
C37H73O11P

> <MOLECULAR_WEIGHT>
724.9427

> <EXACT_MASS>
724.48904969

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
86.83170830717332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
9.104122218666665

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622641796894055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
192.17100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f91f9408b88>
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PDB for #<Metabolite:0x00007f91f9408b88>
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      59.990   9.995   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      59.990  11.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      58.656  12.305   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      57.323  11.535   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      58.656  13.845   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.323  14.615   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      57.323  16.155   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      55.783  16.155   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      58.863  16.155   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      57.323  17.695   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      58.656  18.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      55.989  20.005   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      54.655  22.315   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.321  20.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.983  20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.316  22.315   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      59.990  20.775   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      61.324  18.465   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      63.991  18.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      75.994  20.775   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   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

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3D PDB for #<Metabolite:0x00007f91f9408b88>
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SMILES for #<Metabolite:0x00007f91f9408b88>
CCCCCCCCCC(O)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO
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INCHI for #<Metabolite:0x00007f91f9408b88>
InChI=1S/C37H73O11P/c1-4-5-6-7-15-19-22-25-33(39)27-37(42)48-35(31-47-49(43,44)46-29-34(40)28-38)30-45-36(41)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-32(2)3/h32-35,38-40H,4-31H2,1-3H3,(H,43,44)
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SynonymsNot Available
Molecular FormulaC37H73O11P
Average Mass724.9427
Monoisotopic Mass724.48904969
IUPAC Name(2,3-dihydroxypropoxy)({2-[(3-hydroxydodecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid
Traditional Name2,3-dihydroxypropoxy(2-[(3-hydroxydodecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(O)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO
InChI Identifier
InChI=1S/C37H73O11P/c1-4-5-6-7-15-19-22-25-33(39)27-37(42)48-35(31-47-49(43,44)46-29-34(40)28-38)30-45-36(41)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-32(2)3/h32-35,38-40H,4-31H2,1-3H3,(H,43,44)
InChI KeyUOPWRRQJYQWUOE-UHFFFAOYSA-N