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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 21:44:15 UTC

Update Date

2021-08-26 21:44:15 UTC

HMDB ID

HMDB0242118

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate

Description

(2,3-dihydroxypropoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid belongs to the class of organic compounds known as lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage). Based on a literature review very few articles have been published on (2,3-dihydroxypropoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid.

Structure

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


  Mrv1652308262123542D          

 32 31  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
M  END

HMDB0258067
     RDKit          3D
[(2S)-3-[[(2R)-2,3-Dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] h...
 77 76  0  0  0  0  0  0  0  0999 V2000
    9.4746    2.4858    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    2.0132    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693    1.3382   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900    0.1430   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -1.0152   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.7745    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -1.0409    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973   -1.9454    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -2.4849   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.4224   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.5297   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -1.3700   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.4779    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.5673   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.4053   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.5923    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.5980   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.0725    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.3544    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1712    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    0.9378   -0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821   -0.8047    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -1.1892   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701   -1.8890    0.0022 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0867   -2.9576    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3278   -2.6507   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4756   -0.7905    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5833    0.4208    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5365    1.2821    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7484    0.6237    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6712    2.6527    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4374    3.2965    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    2.3371   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    3.5909    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    2.0083    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669    1.4320    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9444    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1370   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    1.3426   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702    0.4585   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.2488   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -1.7524   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -0.8062    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -2.6303    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194   -2.2417   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -0.7712    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.0940    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -2.8177    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.4246    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -3.1188   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -3.1937   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.7919   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -1.9254   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.2498   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.0085    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.0887    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.9624   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.1110    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.0150    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    0.0134   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.1845   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.8733    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    2.2382   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.5278    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    0.9962    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.9329   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    1.7273   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.6679    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810   -0.0535    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516   -2.3167   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0065    0.2574   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6221    0.9635    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8649    0.1052    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3602    3.2624    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0412    2.4792   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1741    3.4360   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
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 24 27  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
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  2 37  1  0
  3 38  1  0
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  5 43  1  0
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  9 50  1  0
  9 51  1  0
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 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
M  END


  Mrv1652308262123542D          

 32 31  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242118

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)

> <INCHI_KEY>
BVJSKAUUFXBDOB-UHFFFAOYSA-N

> <FORMULA>
C22H45O9P

> <MOLECULAR_WEIGHT>
484.567

> <EXACT_MASS>
484.280120027

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.44364300169161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.015997617000001

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.347338041770165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
121.71749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-(hexadecanoyloxy)-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258067
     RDKit          3D
[(2S)-3-[[(2R)-2,3-Dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] h...
 77 76  0  0  0  0  0  0  0  0999 V2000
    9.4746    2.4858    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    2.0132    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693    1.3382   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900    0.1430   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -1.0152   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.7745    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -1.0409    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973   -1.9454    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -2.4849   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.4224   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.5297   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -1.3700   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.4779    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.5673   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.4053   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.5923    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.5980   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.0725    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.3544    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1712    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    0.9378   -0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821   -0.8047    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -1.1892   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701   -1.8890    0.0022 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0867   -2.9576    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3278   -2.6507   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4756   -0.7905    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5833    0.4208    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5365    1.2821    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7484    0.6237    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6712    2.6527    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4374    3.2965    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    2.3371   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    3.5909    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    2.0083    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669    1.4320    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9444    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1370   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    1.3426   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702    0.4585   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.2488   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -1.7524   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -0.8062    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -2.6303    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194   -2.2417   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -0.7712    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.0940    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -2.8177    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.4246    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -3.1188   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -3.1937   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.7919   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -1.9254   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.2498   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.0085    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.0887    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.9624   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.1110    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.0150    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    0.0134   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.1845   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.8733    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    2.2382   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.5278    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    0.9962    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.9329   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    1.7273   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.6679    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810   -0.0535    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516   -2.3167   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0065    0.2574   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6221    0.9635    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1402    1.3904    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8649    0.1052    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3602    3.2624    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0412    2.4792   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1741    3.4360   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
M  END

HEADER    PROTEIN                                 26-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-21         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.511  10.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      48.178  10.876   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      45.511  12.416   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      37.509   7.796   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      42.280   8.772   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.740  11.439   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      34.842   9.336   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      42.844  10.876   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      40.176   9.336   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      41.510  10.106   0.000  0.00  0.00           P+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   22                                                       
CONECT   16   20   23                                                       
CONECT   17   21   29                                                       
CONECT   18   20   30                                                       
CONECT   19   21   31                                                       
CONECT   20   16   18   24                                                  
CONECT   21   17   19   25                                                  
CONECT   22   15   26   29                                                  
CONECT   23   16                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   32                                                            
CONECT   28   32                                                            
CONECT   29   17   22                                                       
CONECT   30   18   32                                                       
CONECT   31   19   32                                                       
CONECT   32   27   28   30   31                                             
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0242118
HETATM    1  C1  UNL     1      10.065   3.771   0.972  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.588   2.882  -0.125  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.903   1.628   0.367  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.686   1.943   1.207  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.058   0.656   1.659  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.622  -0.209   0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.617   0.471  -0.379  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.248  -0.426  -1.522  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.672  -1.719  -1.021  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.452  -1.458  -0.204  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.371  -0.736  -0.955  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.884  -1.484  -2.166  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.320  -2.818  -1.804  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.163  -2.696  -0.866  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.936  -1.891  -1.489  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.073  -1.792  -0.534  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.978  -2.344   0.571  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.171  -1.095  -0.922  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.313  -0.919  -0.154  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.021  -2.197   0.106  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.333  -3.161   0.789  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.303  -1.851   0.875  1.00  0.00           C  
HETATM   23  O4  UNL     1      -7.007  -0.861   0.171  1.00  0.00           O  
HETATM   24  P1  UNL     1      -8.408  -0.511   1.050  1.00  0.00           P  
HETATM   25  O5  UNL     1      -9.529  -1.324   0.440  1.00  0.00           O  
HETATM   26  O6  UNL     1      -8.175  -0.967   2.674  1.00  0.00           O  
HETATM   27  O7  UNL     1      -8.818   1.111   0.971  1.00  0.00           O  
HETATM   28  C20 UNL     1      -9.431   1.424  -0.246  1.00  0.00           C  
HETATM   29  C21 UNL     1      -9.790   2.891  -0.290  1.00  0.00           C  
HETATM   30  O8  UNL     1      -8.703   3.726  -0.160  1.00  0.00           O  
HETATM   31  C22 UNL     1     -10.828   3.122   0.795  1.00  0.00           C  
HETATM   32  O9  UNL     1     -11.875   2.222   0.558  1.00  0.00           O  
HETATM   33  H1  UNL     1      11.029   4.274   0.669  1.00  0.00           H  
HETATM   34  H2  UNL     1      10.307   3.234   1.909  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.357   4.587   1.233  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.942   3.454  -0.807  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.471   2.532  -0.726  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.597   1.035   0.991  1.00  0.00           H  
HETATM   39  H7  UNL     1       8.654   1.016  -0.524  1.00  0.00           H  
HETATM   40  H8  UNL     1       8.061   2.455   2.129  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.937   2.548   0.700  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.216   0.809   2.337  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.850   0.078   2.191  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.446  -0.621  -0.094  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.102  -1.086   0.980  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.994   1.466  -0.750  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.723   0.734   0.224  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.194  -0.617  -2.110  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.567   0.082  -2.243  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.393  -2.296  -0.405  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.452  -2.417  -1.881  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.719  -0.884   0.692  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.030  -2.427   0.166  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.673   0.297  -1.244  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.505  -0.607  -0.271  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.716  -1.573  -2.904  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.137  -0.829  -2.671  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.921  -3.305  -2.737  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.135  -3.430  -1.363  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.239  -3.722  -0.671  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.443  -2.299   0.131  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.314  -2.384  -2.392  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.628  -0.831  -1.681  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.977  -0.164  -0.642  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.979  -0.414   0.804  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.325  -2.605  -0.903  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.784  -3.498   1.602  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.898  -2.781   0.938  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.049  -1.418   1.861  1.00  0.00           H  
HETATM   70  H38 UNL     1      -8.740  -1.751   2.886  1.00  0.00           H  
HETATM   71  H39 UNL     1     -10.384   0.860  -0.328  1.00  0.00           H  
HETATM   72  H40 UNL     1      -8.789   1.132  -1.100  1.00  0.00           H  
HETATM   73  H41 UNL     1     -10.290   3.077  -1.277  1.00  0.00           H  
HETATM   74  H42 UNL     1      -7.839   3.285  -0.249  1.00  0.00           H  
HETATM   75  H43 UNL     1     -11.180   4.154   0.778  1.00  0.00           H  
HETATM   76  H44 UNL     1     -10.363   2.831   1.751  1.00  0.00           H  
HETATM   77  H45 UNL     1     -12.753   2.630   0.711  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   64   65
CONECT   20   21   22   66
CONECT   21   67
CONECT   22   23   68   69
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   70
CONECT   27   28
CONECT   28   29   71   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   75   76
CONECT   32   77
END

HMDB0258067
     RDKit          3D
[(2S)-3-[[(2R)-2,3-Dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] h...
 77 76  0  0  0  0  0  0  0  0999 V2000
    9.4746    2.4858    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    2.0132    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693    1.3382   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900    0.1430   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -1.0152   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.7745    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -1.0409    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973   -1.9454    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -2.4849   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.4224   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.5297   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -1.3700   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.4779    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.5673   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.4053   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.5923    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.5980   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.0725    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.3544    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1712    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    0.9378   -0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821   -0.8047    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -1.1892   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701   -1.8890    0.0022 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0867   -2.9576    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3278   -2.6507   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4756   -0.7905    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5833    0.4208    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5365    1.2821    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7484    0.6237    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6712    2.6527    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4374    3.2965    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    2.3371   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    3.5909    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    2.0083    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669    1.4320    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9444    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1370   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    1.3426   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702    0.4585   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.2488   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -1.7524   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -0.8062    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -2.6303    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194   -2.2417   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -0.7712    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.0940    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -2.8177    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.4246    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -3.1188   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -3.1937   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.7919   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -1.9254   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.2498   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.0085    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.0887    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.9624   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.1110    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.0150    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    0.0134   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.1845   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.8733    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    2.2382   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.5278    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    0.9962    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.9329   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    1.7273   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.6679    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810   -0.0535    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516   -2.3167   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0065    0.2574   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6221    0.9635    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1402    1.3904    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8649    0.1052    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3602    3.2624    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0412    2.4792   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1741    3.4360   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,3-Dihydroxypropoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinate	Generator
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoic acid	Generator

Chemical Formula

C₂₂H₄₅O₉P

Average Molecular Weight

484.567

Monoisotopic Molecular Weight

484.280120027

IUPAC Name

(2,3-dihydroxypropoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid

Traditional Name

2,3-dihydroxypropoxy(3-(hexadecanoyloxy)-2-hydroxypropoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO

InChI Identifier

InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)

InChI Key

BVJSKAUUFXBDOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Lysophosphatidylglycerols

Alternative Parents

Substituents

Monoacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	3.24	ALOGPS
logP	4.02	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	121.72 m³·mol⁻¹	ChemAxon
Polarizability	54.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	200.142	30932474
DeepCCS	[M-H]-	196.689	30932474
DeepCCS	[M-2H]-	232.388	30932474
DeepCCS	[M+Na]+	208.681	30932474
AllCCS	[M+H]+	221.5	32859911
AllCCS	[M+H-H2O]+	219.9	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.3	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	219.5	32859911
AllCCS	[M+HCOO]-	222.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3788.8	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3789.2	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3146.9	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3146.7	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3568.4	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3568.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C	3648.5	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C	3298.4	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C	5130.1	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C	3617.3	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C	3301.6	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C	5084.0	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C	3629.5	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C	3326.0	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C	5045.0	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C	3618.8	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C	3323.5	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C	4561.8	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	3585.0	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	3342.9	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	4762.4	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	3593.8	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	3336.7	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	4724.5	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)O[Si](C)(C)C	3604.0	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)O[Si](C)(C)C	3347.9	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)O[Si](C)(C)C	4328.8	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	3593.7	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	3310.3	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	4732.4	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #5	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	3592.0	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #5	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	3334.3	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #5	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	4291.5	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	3607.6	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	3336.8	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	4256.0	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3578.1	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3336.0	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4407.9	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3574.2	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3359.1	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4026.3	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3572.8	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3350.9	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3994.7	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3577.1	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3311.5	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4005.5	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3559.9	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3313.9	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3762.5	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C(C)(C)C	3898.1	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C(C)(C)C	3440.4	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C(C)(C)C	5070.3	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C	3857.6	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C	3430.7	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C	5027.4	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C	3875.2	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C	3482.6	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C	5006.4	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C	3842.3	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C	3459.0	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C	4625.1	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4092.6	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3582.1	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4712.7	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4088.3	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3606.0	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4692.4	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4082.3	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3586.3	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4375.1	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4092.4	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3580.0	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4697.6	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4051.3	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3566.3	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4351.0	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4045.4	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3590.8	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4332.3	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4314.7	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3715.9	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4405.6	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4276.1	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3719.0	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4133.4	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4264.6	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3723.3	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4120.0	Standard polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4268.0	Semi standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3675.9	Standard non polar	33892256
[3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4125.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03y0-4930300000-90586074e14b059c2d5b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 10V, Negative-QTOF	splash10-001i-0000900000-6601011f138ae3d70cc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 20V, Negative-QTOF	splash10-001i-0000900000-6601011f138ae3d70cc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 40V, Negative-QTOF	splash10-0a59-0191700000-7ec41cf244350dc72884	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

2548639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3300276

PDB ID

Not Available

ChEBI ID

Not Available

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate (HMDB0242118)

MOL for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D MOL for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D SDF for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D-SDF for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

PDB for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D PDB for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

SMILES for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

INCHI for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

Structure for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D Structure for HMDB0242118 ([3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra