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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:41 UTC

Update Date

2021-09-26 23:03:30 UTC

HMDB ID

HMDB0251484

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Distearoyl phosphatidylglycerol

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Distearoyl phosphatidylglycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Distearoyl phosphatidylglycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 10101207462D          

 53 52  0  0  0  0            999 V2000
   35.8499    7.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499    8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    8.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   10.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.5960   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2460   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    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
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0251484
     RDKit          3D
Distearoyl phosphatidylglycerol
136135  0  0  0  0  0  0  0  0999 V2000
   16.2324    0.5679   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4993    0.8219   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4598   -0.2261   -2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2355   -0.1987   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713   -0.2945   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486   -0.3176    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.9175   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    1.0596    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -0.0739   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310   -0.0742   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    0.8820   -1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.3927   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -1.0491   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -1.4049    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -0.4205    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -0.6075    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.5170    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.6738    2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.4557    2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.3477    2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    2.7924    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    2.1982    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    1.3126    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.0927    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -1.4035   -0.0325 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4811   -1.5028   -1.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.6408    0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -1.9556    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -2.9194    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -2.4234    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -2.6306    0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0256    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.7242    3.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.6668    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.9510   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.0744   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    2.0227   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.5127   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.1730   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.4347   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    0.1813   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.4150    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4512    0.1720    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750   -1.0739    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -1.0611   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1713   -0.5877    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6619   -0.5355    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4459    0.3976    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5052    0.2830   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4236    1.3271   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7794    1.4394   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6997    0.2872   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5050   -0.8194   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2243   -0.5248   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3171    0.7716   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9783    1.2015    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937    1.1294   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8557    1.8109   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0132   -1.2400   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380   -0.2040   -3.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522   -0.9786   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246    0.7954   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8275    0.4750    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7147   -1.3219    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9333   -0.1319    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3024   -1.2008    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    1.7994    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201    0.5785   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7701    0.8893    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    2.0447    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082   -1.0373    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297    0.0026    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    0.4662   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -1.0459   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346    0.6044   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828    1.8924   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413    0.8462    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    0.9176   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -1.2978   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854   -1.7035   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -2.4554    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -1.3207    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.6220    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.6162    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -0.7369    3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.6357    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    0.8036    4.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    1.4164    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    2.3402    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    3.8865    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    1.1630    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    1.6317    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    1.8932   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -2.8353    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -3.8631    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -2.4107    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -3.0088    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -3.4716    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -0.7061    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -0.2951    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    0.3100    3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.2443   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662    2.6371   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.3223   -3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.1643   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    0.9256   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -0.8185   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -0.2934   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    1.3524    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   -1.0829    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -0.0313   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870   -0.0102    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    1.5576    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 10101207462D          

 53 52  0  0  0  0            999 V2000
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   33.5960   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251484

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)

> <INCHI_KEY>
FVJZSBGHRPJMMA-UHFFFAOYSA-N

> <FORMULA>
C42H83O10P

> <MOLECULAR_WEIGHT>
779.0762

> <EXACT_MASS>
778.572385388

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
96.88461671412867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(octadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
8.60

> <JCHEM_LOGP>
12.715326179333335

> <ALOGPS_LOGS>
-7.03

> <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>
213.71290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DSPG

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251484
     RDKit          3D
Distearoyl phosphatidylglycerol
136135  0  0  0  0  0  0  0  0999 V2000
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   14.4598   -0.2261   -2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2355   -0.1987   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713   -0.2945   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486   -0.3176    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.9175   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    1.0596    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -0.0739   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310   -0.0742   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    0.8820   -1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.3927   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -1.0491   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -1.4049    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -0.4205    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -0.6075    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.5170    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.6738    2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.4557    2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5710    2.7924    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    2.1982    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    1.3126    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.0927    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -1.4035   -0.0325 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -9.4601   -1.0611   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  O   UNK     0      66.920  13.996   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      66.920  15.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      65.586  16.306   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      64.253  15.536   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      65.586  17.846   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      64.253  18.616   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      64.253  20.156   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      62.713  20.156   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      65.793  20.156   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      64.253  21.696   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      65.586  22.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      65.586  24.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      64.253  24.776   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      62.919  24.006   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      61.585  24.776   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      61.585  26.316   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      60.252  24.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.918  24.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.584  24.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      56.250  24.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.917  24.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.583  24.776   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.249  24.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.916  24.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.582  24.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.248  24.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.915  24.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.581  24.776   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.247  24.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.914  24.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.246  24.776   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.913  24.006   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      66.920  24.776   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      68.254  24.006   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      68.254  22.466   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      69.587  24.776   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      70.921  24.006   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      72.255  24.776   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      73.588  24.006   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      74.922  24.776   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      76.256  24.006   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      77.589  24.776   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      78.923  24.006   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      80.257  24.776   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      81.590  24.006   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      82.924  24.776   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      84.258  24.006   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      85.591  24.776   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      86.925  24.006   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      88.259  24.776   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      89.592  24.006   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      90.926  24.776   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   34                                                  
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                                                       
CONECT   33   32                                                            
CONECT   34   12   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   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   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0251484
HETATM    1  C1  UNL     1      16.232   0.568  -0.725  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.499   0.822  -2.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.460  -0.226  -2.334  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.235  -0.199  -1.549  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.271  -0.294  -0.115  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.849  -0.318   0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.156   0.917  -0.165  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.700   1.060   0.397  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.823  -0.074  -0.094  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.431  -0.074  -1.495  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.155   0.882  -1.775  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.188   0.393  -0.732  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.827  -1.049  -0.805  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.315  -1.405   0.608  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.302  -0.420   1.083  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.170  -0.607   2.624  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.374   0.517   3.178  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.927   0.674   2.995  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.937   0.456   2.946  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.947   2.348   2.748  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.571   2.792   2.472  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.220   2.198   1.203  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.223   1.313   0.395  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.887   0.093   0.359  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.570  -1.403  -0.032  1.00  0.00           P  
HETATM   26  O4  UNL     1       0.481  -1.503  -1.608  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.670  -2.641   0.405  1.00  0.00           O  
HETATM   28  O6  UNL     1      -0.985  -1.956   0.358  1.00  0.00           O  
HETATM   29  C22 UNL     1      -1.170  -2.919   1.409  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.755  -2.423   1.628  1.00  0.00           C  
HETATM   31  O7  UNL     1      -3.243  -2.631   0.311  1.00  0.00           O  
HETATM   32  C24 UNL     1      -2.434  -1.026   2.023  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.002  -0.724   3.210  1.00  0.00           O  
HETATM   34  O9  UNL     1      -0.948   2.667   0.466  1.00  0.00           O  
HETATM   35  C25 UNL     1      -1.078   1.951  -0.693  1.00  0.00           C  
HETATM   36  O10 UNL     1      -0.251   1.074  -1.022  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.203   2.023  -1.678  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.229   0.513  -2.248  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.700   0.173  -1.961  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.751   0.435  -0.396  1.00  0.00           C  
HETATM   41  C30 UNL     1      -5.128   0.181  -0.083  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.991   0.415   0.973  1.00  0.00           C  
HETATM   43  C32 UNL     1      -7.451   0.172   0.703  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.875  -1.074   0.134  1.00  0.00           C  
HETATM   45  C34 UNL     1      -9.460  -1.061  -0.188  1.00  0.00           C  
HETATM   46  C35 UNL     1     -10.171  -0.588   0.970  1.00  0.00           C  
HETATM   47  C36 UNL     1     -11.662  -0.535   0.886  1.00  0.00           C  
HETATM   48  C37 UNL     1     -12.446   0.398   0.096  1.00  0.00           C  
HETATM   49  C38 UNL     1     -12.505   0.283  -1.349  1.00  0.00           C  
HETATM   50  C39 UNL     1     -13.424   1.327  -1.956  1.00  0.00           C  
HETATM   51  C40 UNL     1     -14.779   1.439  -1.475  1.00  0.00           C  
HETATM   52  C41 UNL     1     -15.700   0.287  -1.579  1.00  0.00           C  
HETATM   53  C42 UNL     1     -15.505  -0.819  -0.552  1.00  0.00           C  
HETATM   54  H1  UNL     1      16.224  -0.525  -0.514  1.00  0.00           H  
HETATM   55  H2  UNL     1      17.317   0.772  -0.911  1.00  0.00           H  
HETATM   56  H3  UNL     1      15.978   1.202   0.110  1.00  0.00           H  
HETATM   57  H4  UNL     1      16.094   1.129  -2.866  1.00  0.00           H  
HETATM   58  H5  UNL     1      14.856   1.811  -1.805  1.00  0.00           H  
HETATM   59  H6  UNL     1      15.013  -1.240  -2.187  1.00  0.00           H  
HETATM   60  H7  UNL     1      14.238  -0.204  -3.415  1.00  0.00           H  
HETATM   61  H8  UNL     1      12.552  -0.979  -2.021  1.00  0.00           H  
HETATM   62  H9  UNL     1      12.725   0.795  -1.878  1.00  0.00           H  
HETATM   63  H10 UNL     1      13.827   0.475   0.363  1.00  0.00           H  
HETATM   64  H11 UNL     1      13.715  -1.322   0.132  1.00  0.00           H  
HETATM   65  H12 UNL     1      11.933  -0.132   1.565  1.00  0.00           H  
HETATM   66  H13 UNL     1      11.302  -1.201   0.244  1.00  0.00           H  
HETATM   67  H14 UNL     1      11.676   1.799   0.016  1.00  0.00           H  
HETATM   68  H15 UNL     1      11.020   0.578  -1.242  1.00  0.00           H  
HETATM   69  H16 UNL     1       9.770   0.889   1.515  1.00  0.00           H  
HETATM   70  H17 UNL     1       9.310   2.045   0.185  1.00  0.00           H  
HETATM   71  H18 UNL     1       9.308  -1.037   0.178  1.00  0.00           H  
HETATM   72  H19 UNL     1       7.930   0.003   0.579  1.00  0.00           H  
HETATM   73  H20 UNL     1       9.242   0.466  -2.152  1.00  0.00           H  
HETATM   74  H21 UNL     1       8.250  -1.046  -1.962  1.00  0.00           H  
HETATM   75  H22 UNL     1       6.835   0.604  -2.769  1.00  0.00           H  
HETATM   76  H23 UNL     1       7.383   1.892  -1.639  1.00  0.00           H  
HETATM   77  H24 UNL     1       6.341   0.846   0.247  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.205   0.918  -1.120  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.044  -1.298  -1.507  1.00  0.00           H  
HETATM   80  H27 UNL     1       6.685  -1.703  -1.019  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.874  -2.455   0.618  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.224  -1.321   1.254  1.00  0.00           H  
HETATM   83  H30 UNL     1       4.571   0.622   0.810  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.320  -0.616   0.533  1.00  0.00           H  
HETATM   85  H32 UNL     1       5.123  -0.737   3.018  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.598  -1.636   2.638  1.00  0.00           H  
HETATM   87  H34 UNL     1       3.496   0.804   4.219  1.00  0.00           H  
HETATM   88  H35 UNL     1       3.889   1.416   2.583  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.155   2.340   3.240  1.00  0.00           H  
HETATM   90  H37 UNL     1       0.456   3.887   2.536  1.00  0.00           H  
HETATM   91  H38 UNL     1      -0.456   1.163   1.603  1.00  0.00           H  
HETATM   92  H39 UNL     1       2.282   1.632   0.853  1.00  0.00           H  
HETATM   93  H40 UNL     1       1.312   1.893  -0.636  1.00  0.00           H  
HETATM   94  H41 UNL     1       1.476  -2.835   1.378  1.00  0.00           H  
HETATM   95  H42 UNL     1      -1.277  -3.863   1.540  1.00  0.00           H  
HETATM   96  H43 UNL     1      -0.794  -2.411   2.385  1.00  0.00           H  
HETATM   97  H44 UNL     1      -3.228  -3.009   2.319  1.00  0.00           H  
HETATM   98  H45 UNL     1      -3.564  -3.472   0.113  1.00  0.00           H  
HETATM   99  H46 UNL     1      -1.493  -0.706   1.307  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.216  -0.295   1.831  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.015   0.310   3.350  1.00  0.00           H  
HETATM  102  H49 UNL     1      -3.160   2.244  -1.153  1.00  0.00           H  
HETATM  103  H50 UNL     1      -1.866   2.637  -2.463  1.00  0.00           H  
HETATM  104  H51 UNL     1      -1.905   0.322  -3.178  1.00  0.00           H  
HETATM  105  H52 UNL     1      -1.698  -0.164  -1.457  1.00  0.00           H  
HETATM  106  H53 UNL     1      -4.364   0.926  -2.400  1.00  0.00           H  
HETATM  107  H54 UNL     1      -3.939  -0.818  -2.070  1.00  0.00           H  
HETATM  108  H55 UNL     1      -2.895  -0.293  -0.186  1.00  0.00           H  
HETATM  109  H56 UNL     1      -3.363   1.352   0.039  1.00  0.00           H  
HETATM  110  H57 UNL     1      -4.904  -1.083   0.162  1.00  0.00           H  
HETATM  111  H58 UNL     1      -5.697  -0.031  -1.058  1.00  0.00           H  
HETATM  112  H59 UNL     1      -5.687  -0.010   2.012  1.00  0.00           H  
HETATM  113  H60 UNL     1      -6.009   1.558   1.161  1.00  0.00           H  
HETATM  114  H61 UNL     1      -7.979   0.358   1.702  1.00  0.00           H  
HETATM  115  H62 UNL     1      -7.873   1.053   0.118  1.00  0.00           H  
HETATM  116  H63 UNL     1      -7.486  -1.108  -0.995  1.00  0.00           H  
HETATM  117  H64 UNL     1      -7.696  -1.961   0.657  1.00  0.00           H  
HETATM  118  H65 UNL     1      -9.757  -2.131  -0.391  1.00  0.00           H  
HETATM  119  H66 UNL     1      -9.627  -0.458  -1.072  1.00  0.00           H  
HETATM  120  H67 UNL     1      -9.886   0.535   1.150  1.00  0.00           H  
HETATM  121  H68 UNL     1      -9.863  -1.080   1.959  1.00  0.00           H  
HETATM  122  H69 UNL     1     -12.122  -0.657   1.962  1.00  0.00           H  
HETATM  123  H70 UNL     1     -12.037  -1.591   0.502  1.00  0.00           H  
HETATM  124  H71 UNL     1     -13.429   0.580   0.614  1.00  0.00           H  
HETATM  125  H72 UNL     1     -11.891   1.460   0.231  1.00  0.00           H  
HETATM  126  H73 UNL     1     -12.729  -0.694  -1.816  1.00  0.00           H  
HETATM  127  H74 UNL     1     -11.491   0.556  -1.777  1.00  0.00           H  
HETATM  128  H75 UNL     1     -13.436   1.207  -3.043  1.00  0.00           H  
HETATM  129  H76 UNL     1     -12.947   2.356  -1.821  1.00  0.00           H  
HETATM  130  H77 UNL     1     -14.846   1.869  -0.420  1.00  0.00           H  
HETATM  131  H78 UNL     1     -15.289   2.287  -2.049  1.00  0.00           H  
HETATM  132  H79 UNL     1     -16.808   0.508  -1.576  1.00  0.00           H  
HETATM  133  H80 UNL     1     -15.534  -0.170  -2.613  1.00  0.00           H  
HETATM  134  H81 UNL     1     -14.563  -1.342  -0.554  1.00  0.00           H  
HETATM  135  H82 UNL     1     -15.686  -0.337   0.456  1.00  0.00           H  
HETATM  136  H83 UNL     1     -16.314  -1.618  -0.713  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   89   90
CONECT   22   23   34   91
CONECT   23   24   92   93
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   94
CONECT   28   29
CONECT   29   30   95   96
CONECT   30   31   32   97
CONECT   31   98
CONECT   32   33   99  100
CONECT   33  101
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50  126  127
CONECT   50   51  128  129
CONECT   51   52  130  131
CONECT   52   53  132  133
CONECT   53  134  135  136
END

HMDB0251484
     RDKit          3D
Distearoyl phosphatidylglycerol
136135  0  0  0  0  0  0  0  0999 V2000
   16.2324    0.5679   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4993    0.8219   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4598   -0.2261   -2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2355   -0.1987   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713   -0.2945   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486   -0.3176    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.9175   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    1.0596    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -0.0739   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310   -0.0742   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    0.8820   -1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.3927   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -1.0491   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -1.4049    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -0.4205    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -0.6075    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.5170    3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.6738    2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.4557    2.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.3477    2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    2.7924    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    2.1982    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    1.3126    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.0927    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -1.4035   -0.0325 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4811   -1.5028   -1.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.6408    0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -1.9556    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -2.9194    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -2.4234    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -2.6306    0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0256    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.7242    3.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.6668    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.9510   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.0744   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    2.0227   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.5127   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.1730   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.4347   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    0.1813   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.4150    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4512    0.1720    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750   -1.0739    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -1.0611   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1713   -0.5877    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6619   -0.5355    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4459    0.3976    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5052    0.2830   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4236    1.3271   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7794    1.4394   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6997    0.2872   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5050   -0.8194   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3171    0.7716   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0132   -1.2400   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380   -0.2040   -3.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522   -0.9786   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246    0.7954   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8275    0.4750    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9333   -0.1319    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6758    1.7994    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Di-O-octadecanoyl-rac-3-glycerophosphate	ChEBI
1,2-Di-O-stearoyl-rac-3-glycerophosphate	ChEBI
18:0 PG	ChEBI
C18:0 PG	ChEBI
Dioctanoylphosphatididylglycerol	ChEBI
Distearoyl PPG	ChEBI
Distearoylphoshatidylglycerol	ChEBI
DSPG	ChEBI
Octadecanoic acid, 1-((((2,3-dihydroxypropoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester	ChEBI
Phosphoric acid mono-(2,3-bis-stearoyloxy-propyl ester)	ChEBI
1,2-Di-O-octadecanoyl-rac-3-glycerophosphoric acid	Generator
1,2-Di-O-stearoyl-rac-3-glycerophosphoric acid	Generator
Octadecanoate, 1-((((2,3-dihydroxypropoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester	Generator
Phosphate mono-(2,3-bis-stearoyloxy-propyl ester)	Generator
Distearoyl phosphatidylglycerol, sodium	MeSH
1,2-Distearoylphosphatidylglycerol	MeSH

Chemical Formula

C₄₂H₈₃O₁₀P

Average Molecular Weight

779.0762

Monoisotopic Molecular Weight

778.572385388

IUPAC Name

[2,3-bis(octadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid

Traditional Name

DSPG

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)

InChI Key

FVJZSBGHRPJMMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of chemical entities 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.

Kingdom

Chemical entities

Super Class

Organic compounds

Class

Lipids and lipid-like molecules

Sub Class

Glycerophospholipids

Direct Parent

Phosphatidylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylglycerol (CHEBI:61056 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.6	ALOGPS
logP	12.72	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	213.71 m³·mol⁻¹	ChemAxon
Polarizability	96.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	283.809	30932474
DeepCCS	[M-H]-	281.413	30932474
DeepCCS	[M-2H]-	314.296	30932474
DeepCCS	[M+Na]+	290.157	30932474
AllCCS	[M+H]+	294.7	32859911
AllCCS	[M+H-H2O]+	294.7	32859911
AllCCS	[M+NH4]+	294.7	32859911
AllCCS	[M+Na]+	294.6	32859911
AllCCS	[M-H]-	282.6	32859911
AllCCS	[M+Na-2H]-	287.5	32859911
AllCCS	[M+HCOO]-	292.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	32.4118 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5582.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	399.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	362.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1076.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1685.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1488.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	261.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3294.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1127.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3004.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1317.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	733.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	648.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	610.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Distearoyl phosphatidylglycerol	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC	4646.6	Standard polar	33892256
Distearoyl phosphatidylglycerol	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC	4593.7	Standard non polar	33892256
Distearoyl phosphatidylglycerol	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC	5521.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Distearoyl phosphatidylglycerol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Distearoyl phosphatidylglycerol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Distearoyl phosphatidylglycerol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Distearoyl phosphatidylglycerol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Distearoyl phosphatidylglycerol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Distearoyl phosphatidylglycerol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 10V, Positive-QTOF	splash10-01ta-4161612900-e435c3127a2d23d0ce62	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 20V, Positive-QTOF	splash10-00os-8293603300-a5913f33d462337ebdfd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 40V, Positive-QTOF	splash10-056r-9054211000-1778089e914048f7819a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 10V, Negative-QTOF	splash10-00o0-0190310400-b0cec1f8cca664a999b3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 20V, Negative-QTOF	splash10-00o0-5290200100-648a56256aa25706ed99	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 40V, Negative-QTOF	splash10-004i-9020100000-be3b31d9a63c8c154fcf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 10V, Negative-QTOF	splash10-004i-0000000900-12f36cf43a831fdf2bdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 20V, Negative-QTOF	splash10-0060-0190310900-6fb8407c8b7c5743a8ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distearoyl phosphatidylglycerol 40V, Negative-QTOF	splash10-0060-0390310900-d66c4f1afe7f6940c10c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65145

PDB ID

Not Available

ChEBI ID

61056

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Distearoyl phosphatidylglycerol (HMDB0251484)

MOL for HMDB0251484 (Distearoyl phosphatidylglycerol)

3D MOL for HMDB0251484 (Distearoyl phosphatidylglycerol)

3D SDF for HMDB0251484 (Distearoyl phosphatidylglycerol)

3D-SDF for HMDB0251484 (Distearoyl phosphatidylglycerol)

PDB for HMDB0251484 (Distearoyl phosphatidylglycerol)

3D PDB for HMDB0251484 (Distearoyl phosphatidylglycerol)

SMILES for HMDB0251484 (Distearoyl phosphatidylglycerol)

INCHI for HMDB0251484 (Distearoyl phosphatidylglycerol)

Structure for HMDB0251484 (Distearoyl phosphatidylglycerol)

3D Structure for HMDB0251484 (Distearoyl phosphatidylglycerol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra