MiMeDB: Showing metabocard for 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-phosphate) (MMDBc0055125)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:44:04 UTC

Update Date

2022-08-12 20:09:14 UTC

MiMeDB ID

MMDBc0055125

Metabolite Identification

Common Name

1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-phosphate)

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221442D          

 70 70  0  0  1  0            999 V2000
   10.5039    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   15.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   15.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   16.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   16.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   18.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   19.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   19.1072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5052   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6487   17.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   22.7901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0927   22.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3302   21.3612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5052   22.7901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7427   22.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5052   21.3612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7908   17.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   17.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427   23.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   22.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   23.8065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.7908   24.6315    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9177   24.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658   20.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6947   21.7737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3927   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   19.5197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9177   19.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   17.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   20.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6487   18.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   23.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   22.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   24.2190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9802   21.3612    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   19.9322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   23.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   22.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   20.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   22.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   21.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   21.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 39 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 36 44  1  1  0  0  0
 37 45  1  6  0  0  0
 38 46  1  1  0  0  0
 55 31  1  0  0  0  0
 55 34  1  0  0  0  0
 56 32  1  0  0  0  0
 33 57  1  1  0  0  0
 57 35  1  0  0  0  0
 39 58  1  1  0  0  0
 40 59  1  6  0  0  0
 41 60  1  6  0  0  0
 61 47  1  0  0  0  0
 61 48  1  0  0  0  0
 61 49  2  0  0  0  0
 61 58  1  0  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 59  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 56  1  0  0  0  0
 63 60  1  0  0  0  0
 33 64  1  1  0  0  0
 36 65  1  6  0  0  0
 37 66  1  1  0  0  0
 38 67  1  6  0  0  0
 39 68  1  1  0  0  0
 40 69  1  1  0  0  0
 41 70  1  1  0  0  0
M  CHG  5  47  -1  48  -1  50  -1  51  -1  53  -1
M  END


  Mrv1652306172221442D          

 70 70  0  0  1  0            999 V2000
   10.5039    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   15.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   15.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   16.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   16.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   18.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   19.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   19.1072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5052   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6487   17.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   22.7901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0927   22.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3302   21.3612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5052   22.7901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7427   22.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5052   21.3612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7908   17.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   17.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427   23.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   22.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   23.8065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.7908   24.6315    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9177   24.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658   20.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6947   21.7737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3927   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   19.5197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9177   19.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   17.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   20.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6487   18.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   23.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   22.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   24.2190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9802   21.3612    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   19.9322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   23.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   22.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   20.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   22.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   21.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   21.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 39 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 36 44  1  1  0  0  0
 37 45  1  6  0  0  0
 38 46  1  1  0  0  0
 55 31  1  0  0  0  0
 55 34  1  0  0  0  0
 56 32  1  0  0  0  0
 33 57  1  1  0  0  0
 57 35  1  0  0  0  0
 39 58  1  1  0  0  0
 40 59  1  6  0  0  0
 41 60  1  6  0  0  0
 61 47  1  0  0  0  0
 61 48  1  0  0  0  0
 61 49  2  0  0  0  0
 61 58  1  0  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 59  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 56  1  0  0  0  0
 63 60  1  0  0  0  0
 33 64  1  1  0  0  0
 36 65  1  6  0  0  0
 37 66  1  1  0  0  0
 38 67  1  6  0  0  0
 39 68  1  1  0  0  0
 40 69  1  1  0  0  0
 41 70  1  1  0  0  0
M  CHG  5  47  -1  48  -1  50  -1  51  -1  53  -1
M  END
> <DATABASE_ID>
MMDBc0055125

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1

> <INCHI_KEY>
UZMPYXSDDZXMAI-LNNNXZRXSA-I

> <FORMULA>
C41H76O19P3

> <MOLECULAR_WEIGHT>
965.964

> <EXACT_MASS>
965.422109121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
102.56815096702314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
8.746923827333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.3493695259181724

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8112160389615788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6880855793590213

> <JCHEM_POLAR_SURFACE_AREA>
316.72000000000014

> <JCHEM_REFRACTIVITY>
226.7051000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      19.607  14.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.614  16.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.607  16.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.280  17.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.941  17.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.280  18.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.941  18.727   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.946  19.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.275  19.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.946  21.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.275  21.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.613  21.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.608  21.807   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.613  23.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.608  23.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.279  24.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.942  24.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.279  25.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.942  25.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.945  26.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.276  26.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.945  27.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.276  27.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.612  28.737   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.609  28.737   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.612  30.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.609  30.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.278  31.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.943  31.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.278  32.587   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.277  34.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.610  37.207   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.610  35.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.943  32.587   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.944  33.357   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.483  42.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.173  41.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.483  39.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.943  42.542   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.253  41.208   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.943  39.874   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.609  33.357   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.610  32.587   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      31.253  43.875   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.633  41.208   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.253  38.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.277  44.439   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      27.609  45.979   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      29.713  46.543   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      32.229  39.104   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      34.897  40.644   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      34.333  38.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.609  36.437   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      29.713  35.873   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      30.277  33.357   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      30.277  37.977   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      32.944  34.897   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.173  43.875   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      32.793  41.208   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      28.173  38.540   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      28.943  45.209   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      33.563  39.874   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0      28.943  37.207   0.000  0.00  0.00           P+0
HETATM   64  H   UNK     0      30.277  36.437   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      29.713  43.875   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      27.403  42.542   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      29.713  38.540   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      29.713  41.208   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      32.023  39.874   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      27.403  39.874   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   34                                                       
CONECT   30   28   35                                                       
CONECT   31   33   55                                                       
CONECT   32   33   56                                                       
CONECT   33   31   32   57   64                                             
CONECT   34   29   42   55                                                  
CONECT   35   30   43   57                                                  
CONECT   36   39   40   44   65                                             
CONECT   37   39   41   45   66                                             
CONECT   38   40   41   46   67                                             
CONECT   39   36   37   58   68                                             
CONECT   40   36   38   59   69                                             
CONECT   41   37   38   60   70                                             
CONECT   42   34                                                            
CONECT   43   35                                                            
CONECT   44   36                                                            
CONECT   45   37                                                            
CONECT   46   38                                                            
CONECT   47   61                                                            
CONECT   48   61                                                            
CONECT   49   61                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   31   34                                                       
CONECT   56   32   63                                                       
CONECT   57   33   35                                                       
CONECT   58   39   61                                                       
CONECT   59   40   62                                                       
CONECT   60   41   63                                                       
CONECT   61   47   48   49   58                                             
CONECT   62   50   51   52   59                                             
CONECT   63   53   54   56   60                                             
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END

Synonyms

Not Available

Chemical Formula

C₄₁H₇₆O₁₉P₃

Average Molecular Weight

965.964

Monoisotopic Molecular Weight

965.422109121

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1

InChI Key

UZMPYXSDDZXMAI-LNNNXZRXSA-I

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	8.75	ChemAxon
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	316.72 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	226.71 m³·mol⁻¹	ChemAxon
Polarizability	102.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-phosphate) (MMDBc0055125)

MOL for #<Metabolite:0x000055b76d3be618>

3D MOL for #<Metabolite:0x000055b76d3be618>

3D SDF for #<Metabolite:0x000055b76d3be618>

3D-SDF for #<Metabolite:0x000055b76d3be618>

PDB for #<Metabolite:0x000055b76d3be618>

3D PDB for #<Metabolite:0x000055b76d3be618>

SMILES for #<Metabolite:0x000055b76d3be618>

INCHI for #<Metabolite:0x000055b76d3be618>

Structure for #<Metabolite:0x000055b76d3be618>

3D Structure for #<Metabolite:0x000055b76d3be618>