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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:44:42 UTC

Update Date

2021-09-26 22:57:32 UTC

HMDB ID

HMDB0247688

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphatidylinositols,soya

Description

Phosphatidylinositols,soya, also known as L-α-phosphatidylinositol, belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. Based on a literature review a small amount of articles have been published on Phosphatidylinositols,soya. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphatidylinositols,soya is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphatidylinositols,soya is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112102442D          

 59 59  0  0  0  0            999 V2000
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7525    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0247688
     RDKit          3D
Phosphatidylinositols,soya
146146  0  0  0  0  0  0  0  0999 V2000
    0.2755   -8.1864   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -7.9886   -2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -7.3249   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -5.9572   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -5.6855   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -4.1900   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -3.7545    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -3.9555   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -3.4894   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -3.6678   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.9334   -2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -3.0141   -3.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -2.4987   -4.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5529   -2.7514   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617   -2.5211   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7067   -1.1229   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327   -0.5971   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    0.8430   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3511    1.5322   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    1.4289   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.7421   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    2.8583    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    2.2544    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.4903    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.8182    3.6910 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1067    0.8985    3.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    3.0558    4.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.9021    3.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    1.6469    4.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.1916    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.1654    3.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    1.1994    4.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.3361    3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    2.3017    5.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    2.0172    6.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    2.2991    6.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.0493    7.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.3201    5.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.3437    6.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    2.5063   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    3.2820   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    4.4917   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    2.7566   -2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    1.2793   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    0.4513   -1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.6929   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.1432   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    0.1102    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.2597   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -0.0357   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    1.4216   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    2.2704   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    3.7307   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    4.5519   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    4.2740    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    5.3686    1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    5.3646    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    6.4352    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    6.0906    3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -9.2350   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -7.5411   -2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -8.1835   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -7.4819   -3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -9.0050   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -8.0013   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -7.3081   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -5.2030   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -5.6487    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -6.2428    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -5.8584   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -3.6672   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -3.9211    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -4.2190    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -2.6494    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -5.0333   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -3.3268   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -4.1891    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -2.4777   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -4.7639   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -3.4017   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -3.3540   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -1.8461   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -4.1389   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -2.5866   -4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -2.8236   -5.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -1.3497   -4.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9438   -3.8413   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4477   -2.2042   -3.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0137   -2.7802   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4583   -3.2920   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128   -1.1037   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4149   -0.4327   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120   -0.6325   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898   -1.1643   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    2.8842    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    3.5044   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    3.9834    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    1.1721    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    2.7319    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    2.7254    5.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    2.7304    4.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.7294    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.6089    3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    0.2198    4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    0.4480    3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    3.2805    4.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    2.0901    5.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    3.3096    6.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    2.9052    8.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    0.3122    5.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    0.9059    7.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    3.2389   -3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    3.0607   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.9703   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    1.0080   -3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.6105   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.6587   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.3936   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    1.7644   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.2207   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    0.1273    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    1.1841    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -0.4988    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -1.3667   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.2265   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6471   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -0.3073   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296    1.4267   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    1.7228    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    2.1502   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    1.8627   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.9447   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    4.1710   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    4.6098   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    5.6223   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.2077    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    3.3593    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    6.3597    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    5.1588    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    4.4028    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    5.6708    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    7.4126    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    6.4139    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    5.0149    3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    6.4394    3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    6.6569    3.8264 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
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 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 38 29  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
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 10 79  1  0
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 15 89  1  0
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 17 93  1  0
 17 94  1  0
 21 95  1  0
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 27100  1  0
 29101  1  0
 30102  1  0
 31103  1  0
 32104  1  0
 33105  1  0
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 35107  1  0
 36108  1  0
 37109  1  0
 38110  1  0
 39111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 46118  1  0
 46119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 52131  1  0
 53132  1  0
 53133  1  0
 54134  1  0
 54135  1  0
 55136  1  0
 55137  1  0
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 57140  1  0
 57141  1  0
 58142  1  0
 58143  1  0
 59144  1  0
 59145  1  0
 59146  1  0
M  END

  Mrv1652309112102442D          

 59 59  0  0  0  0            999 V2000
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7525    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247688

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)

> <INCHI_KEY>
FQZQXPXKJFOAGE-UHFFFAOYSA-N

> <FORMULA>
C45H87O13P

> <MOLECULAR_WEIGHT>
867.152

> <EXACT_MASS>
866.588429859

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.56598320528703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(octadecanoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
10.772330550000003

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
228.97180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(octadecanoyloxy)propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247688
     RDKit          3D
Phosphatidylinositols,soya
146146  0  0  0  0  0  0  0  0999 V2000
    0.2755   -8.1864   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -7.9886   -2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -7.3249   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -5.9572   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -5.6855   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -4.1900   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -3.7545    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -3.9555   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -3.4894   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -3.6678   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.9334   -2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -3.0141   -3.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -2.4987   -4.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5529   -2.7514   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617   -2.5211   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341  16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008  16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676  16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.343  16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      38.677  19.250   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      40.010  16.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      41.344  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.678  16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678  15.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      44.011  14.630   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      44.011  13.090   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      45.551  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      42.471  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.011  11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      42.678  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.678   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.344   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.010   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.010  10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.344  11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      41.344  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      38.677  11.550   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      38.677   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      41.344   6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      44.011   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      44.011  17.710   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      45.345  16.940   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      45.345  15.400   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      46.679  17.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.012  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.346  17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.680  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.013  17.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.347  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      54.681  17.710   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.015  16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.348  17.710   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      58.682  16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      60.016  17.710   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      61.349  16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      62.683  17.710   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      64.017  16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      65.350  17.710   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      66.684  16.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      68.018  17.710   0.000  0.00  0.00           C+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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40   22   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0247688
HETATM    1  C1  UNL     1       0.276  -8.186  -2.273  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.741  -7.989  -2.391  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.325  -7.325  -1.208  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.915  -5.957  -0.856  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.492  -5.686  -0.534  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.425  -4.190  -0.168  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.958  -3.754   0.211  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.968  -3.955  -0.926  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.320  -3.489  -0.493  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.393  -3.668  -1.573  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.082  -2.933  -2.803  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.007  -3.014  -3.927  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.349  -2.499  -4.020  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.553  -2.751  -3.303  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.862  -2.521  -1.897  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.707  -1.123  -1.371  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.333  -0.597  -1.304  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.304   0.843  -0.839  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.351   1.532  -0.743  1.00  0.00           O  
HETATM   20  O2  UNL     1      -5.111   1.429  -0.510  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.912   2.742  -0.091  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.423   2.858   0.239  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.218   2.254   1.570  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.971   2.490   2.146  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.892   1.818   3.691  1.00  0.00           P  
HETATM   26  O4  UNL     1      -3.107   0.899   3.860  1.00  0.00           O  
HETATM   27  O5  UNL     1      -2.075   3.056   4.852  1.00  0.00           O  
HETATM   28  O6  UNL     1      -0.530   0.902   3.979  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.597   1.647   4.335  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.789   1.192   3.532  1.00  0.00           C  
HETATM   31  O7  UNL     1       1.517  -0.165   3.217  1.00  0.00           O  
HETATM   32  C24 UNL     1       3.052   1.199   4.324  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.152   1.336   3.450  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.158   2.302   5.346  1.00  0.00           C  
HETATM   35  O9  UNL     1       4.286   2.017   6.133  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.966   2.299   6.285  1.00  0.00           C  
HETATM   37  O10 UNL     1       2.342   2.049   7.597  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.910   1.320   5.807  1.00  0.00           C  
HETATM   39  O11 UNL     1      -0.218   1.344   6.590  1.00  0.00           O  
HETATM   40  O12 UNL     1      -2.609   2.506  -0.807  1.00  0.00           O  
HETATM   41  C28 UNL     1      -1.775   3.282  -1.564  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.706   4.492  -1.293  1.00  0.00           O  
HETATM   43  C29 UNL     1      -0.959   2.757  -2.690  1.00  0.00           C  
HETATM   44  C30 UNL     1      -1.097   1.279  -2.891  1.00  0.00           C  
HETATM   45  C31 UNL     1      -0.645   0.451  -1.717  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.838   0.693  -1.429  1.00  0.00           C  
HETATM   47  C33 UNL     1       1.285  -0.143  -0.260  1.00  0.00           C  
HETATM   48  C34 UNL     1       2.729   0.110   0.038  1.00  0.00           C  
HETATM   49  C35 UNL     1       3.585  -0.260  -1.109  1.00  0.00           C  
HETATM   50  C36 UNL     1       5.057  -0.036  -0.868  1.00  0.00           C  
HETATM   51  C37 UNL     1       5.379   1.422  -0.576  1.00  0.00           C  
HETATM   52  C38 UNL     1       4.978   2.270  -1.730  1.00  0.00           C  
HETATM   53  C39 UNL     1       5.209   3.731  -1.630  1.00  0.00           C  
HETATM   54  C40 UNL     1       4.464   4.552  -0.663  1.00  0.00           C  
HETATM   55  C41 UNL     1       4.521   4.274   0.780  1.00  0.00           C  
HETATM   56  C42 UNL     1       3.765   5.369   1.552  1.00  0.00           C  
HETATM   57  C43 UNL     1       2.326   5.365   1.138  1.00  0.00           C  
HETATM   58  C44 UNL     1       1.572   6.435   1.953  1.00  0.00           C  
HETATM   59  C45 UNL     1       1.712   6.091   3.418  1.00  0.00           C  
HETATM   60  H1  UNL     1       0.042  -9.235  -2.649  1.00  0.00           H  
HETATM   61  H2  UNL     1      -0.343  -7.541  -2.950  1.00  0.00           H  
HETATM   62  H3  UNL     1      -0.128  -8.183  -1.253  1.00  0.00           H  
HETATM   63  H4  UNL     1       2.032  -7.482  -3.349  1.00  0.00           H  
HETATM   64  H5  UNL     1       2.241  -9.005  -2.474  1.00  0.00           H  
HETATM   65  H6  UNL     1       2.201  -8.001  -0.295  1.00  0.00           H  
HETATM   66  H7  UNL     1       3.465  -7.308  -1.298  1.00  0.00           H  
HETATM   67  H8  UNL     1       2.274  -5.203  -1.632  1.00  0.00           H  
HETATM   68  H9  UNL     1       2.509  -5.649   0.062  1.00  0.00           H  
HETATM   69  H10 UNL     1       0.128  -6.243   0.345  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.204  -5.858  -1.380  1.00  0.00           H  
HETATM   71  H12 UNL     1       0.702  -3.667  -1.109  1.00  0.00           H  
HETATM   72  H13 UNL     1       1.179  -3.921   0.584  1.00  0.00           H  
HETATM   73  H14 UNL     1      -1.321  -4.219   1.135  1.00  0.00           H  
HETATM   74  H15 UNL     1      -0.935  -2.649   0.413  1.00  0.00           H  
HETATM   75  H16 UNL     1      -2.024  -5.033  -1.165  1.00  0.00           H  
HETATM   76  H17 UNL     1      -1.648  -3.327  -1.801  1.00  0.00           H  
HETATM   77  H18 UNL     1      -3.661  -4.189   0.328  1.00  0.00           H  
HETATM   78  H19 UNL     1      -3.344  -2.478  -0.052  1.00  0.00           H  
HETATM   79  H20 UNL     1      -4.397  -4.764  -1.803  1.00  0.00           H  
HETATM   80  H21 UNL     1      -5.320  -3.402  -1.080  1.00  0.00           H  
HETATM   81  H22 UNL     1      -3.058  -3.354  -3.156  1.00  0.00           H  
HETATM   82  H23 UNL     1      -3.788  -1.846  -2.583  1.00  0.00           H  
HETATM   83  H24 UNL     1      -5.000  -4.139  -4.310  1.00  0.00           H  
HETATM   84  H25 UNL     1      -4.413  -2.587  -4.864  1.00  0.00           H  
HETATM   85  H26 UNL     1      -6.669  -2.824  -5.163  1.00  0.00           H  
HETATM   86  H27 UNL     1      -6.257  -1.350  -4.299  1.00  0.00           H  
HETATM   87  H28 UNL     1      -7.944  -3.841  -3.523  1.00  0.00           H  
HETATM   88  H29 UNL     1      -8.448  -2.204  -3.868  1.00  0.00           H  
HETATM   89  H30 UNL     1      -9.014  -2.780  -1.779  1.00  0.00           H  
HETATM   90  H31 UNL     1      -7.458  -3.292  -1.199  1.00  0.00           H  
HETATM   91  H32 UNL     1      -8.113  -1.104  -0.308  1.00  0.00           H  
HETATM   92  H33 UNL     1      -8.415  -0.433  -1.919  1.00  0.00           H  
HETATM   93  H34 UNL     1      -5.812  -0.632  -2.236  1.00  0.00           H  
HETATM   94  H35 UNL     1      -5.690  -1.164  -0.562  1.00  0.00           H  
HETATM   95  H36 UNL     1      -5.461   2.884   0.862  1.00  0.00           H  
HETATM   96  H37 UNL     1      -5.258   3.504  -0.789  1.00  0.00           H  
HETATM   97  H38 UNL     1      -3.270   3.983   0.384  1.00  0.00           H  
HETATM   98  H39 UNL     1      -3.479   1.172   1.624  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.963   2.732   2.276  1.00  0.00           H  
HETATM  100  H41 UNL     1      -2.459   2.725   5.684  1.00  0.00           H  
HETATM  101  H42 UNL     1       0.444   2.730   4.211  1.00  0.00           H  
HETATM  102  H43 UNL     1       1.874   1.729   2.564  1.00  0.00           H  
HETATM  103  H44 UNL     1       1.033  -0.609   3.969  1.00  0.00           H  
HETATM  104  H45 UNL     1       3.213   0.220   4.863  1.00  0.00           H  
HETATM  105  H46 UNL     1       4.610   0.448   3.308  1.00  0.00           H  
HETATM  106  H47 UNL     1       3.348   3.280   4.881  1.00  0.00           H  
HETATM  107  H48 UNL     1       5.132   2.090   5.627  1.00  0.00           H  
HETATM  108  H49 UNL     1       1.514   3.310   6.246  1.00  0.00           H  
HETATM  109  H50 UNL     1       2.592   2.905   8.074  1.00  0.00           H  
HETATM  110  H51 UNL     1       1.365   0.312   5.821  1.00  0.00           H  
HETATM  111  H52 UNL     1       0.020   0.906   7.464  1.00  0.00           H  
HETATM  112  H53 UNL     1      -1.346   3.239  -3.615  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.094   3.061  -2.605  1.00  0.00           H  
HETATM  114  H55 UNL     1      -2.112   0.970  -3.153  1.00  0.00           H  
HETATM  115  H56 UNL     1      -0.426   1.008  -3.749  1.00  0.00           H  
HETATM  116  H57 UNL     1      -0.808  -0.611  -1.967  1.00  0.00           H  
HETATM  117  H58 UNL     1      -1.179   0.659  -0.788  1.00  0.00           H  
HETATM  118  H59 UNL     1       1.385   0.394  -2.367  1.00  0.00           H  
HETATM  119  H60 UNL     1       0.988   1.764  -1.271  1.00  0.00           H  
HETATM  120  H61 UNL     1       1.170  -1.221  -0.534  1.00  0.00           H  
HETATM  121  H62 UNL     1       0.615   0.127   0.587  1.00  0.00           H  
HETATM  122  H63 UNL     1       2.796   1.184   0.327  1.00  0.00           H  
HETATM  123  H64 UNL     1       2.993  -0.499   0.955  1.00  0.00           H  
HETATM  124  H65 UNL     1       3.467  -1.367  -1.272  1.00  0.00           H  
HETATM  125  H66 UNL     1       3.273   0.227  -2.046  1.00  0.00           H  
HETATM  126  H67 UNL     1       5.464  -0.647  -0.045  1.00  0.00           H  
HETATM  127  H68 UNL     1       5.598  -0.307  -1.792  1.00  0.00           H  
HETATM  128  H69 UNL     1       6.530   1.427  -0.607  1.00  0.00           H  
HETATM  129  H70 UNL     1       5.147   1.723   0.420  1.00  0.00           H  
HETATM  130  H71 UNL     1       3.885   2.150  -1.983  1.00  0.00           H  
HETATM  131  H72 UNL     1       5.503   1.863  -2.659  1.00  0.00           H  
HETATM  132  H73 UNL     1       6.323   3.945  -1.543  1.00  0.00           H  
HETATM  133  H74 UNL     1       4.977   4.171  -2.661  1.00  0.00           H  
HETATM  134  H75 UNL     1       3.370   4.610  -0.955  1.00  0.00           H  
HETATM  135  H76 UNL     1       4.836   5.622  -0.802  1.00  0.00           H  
HETATM  136  H77 UNL     1       5.519   4.208   1.228  1.00  0.00           H  
HETATM  137  H78 UNL     1       3.908   3.359   1.071  1.00  0.00           H  
HETATM  138  H79 UNL     1       4.223   6.360   1.349  1.00  0.00           H  
HETATM  139  H80 UNL     1       3.804   5.159   2.640  1.00  0.00           H  
HETATM  140  H81 UNL     1       1.834   4.403   1.297  1.00  0.00           H  
HETATM  141  H82 UNL     1       2.195   5.671   0.060  1.00  0.00           H  
HETATM  142  H83 UNL     1       2.017   7.413   1.716  1.00  0.00           H  
HETATM  143  H84 UNL     1       0.498   6.414   1.643  1.00  0.00           H  
HETATM  144  H85 UNL     1       1.858   5.015   3.595  1.00  0.00           H  
HETATM  145  H86 UNL     1       0.780   6.439   3.921  1.00  0.00           H  
HETATM  146  H87 UNL     1       2.578   6.657   3.826  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   95   96
CONECT   22   23   40   97
CONECT   23   24   98   99
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  100
CONECT   28   29
CONECT   29   30   38  101
CONECT   30   31   32  102
CONECT   31  103
CONECT   32   33   34  104
CONECT   33  105
CONECT   34   35   36  106
CONECT   35  107
CONECT   36   37   38  108
CONECT   37  109
CONECT   38   39  110
CONECT   39  111
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52  128  129
CONECT   52   53  130  131
CONECT   53   54  132  133
CONECT   54   55  134  135
CONECT   55   56  136  137
CONECT   56   57  138  139
CONECT   57   58  140  141
CONECT   58   59  142  143
CONECT   59  144  145  146
END

HMDB0247688
     RDKit          3D
Phosphatidylinositols,soya
146146  0  0  0  0  0  0  0  0999 V2000
    0.2755   -8.1864   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -7.9886   -2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -7.3249   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -5.9572   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -5.6855   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -4.1900   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -3.7545    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -3.9555   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -3.4894   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -3.6678   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.9334   -2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -3.0141   -3.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -2.4987   -4.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5529   -2.7514   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617   -2.5211   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7067   -1.1229   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327   -0.5971   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    0.8430   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3511    1.5322   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    1.4289   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.7421   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    2.8583    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    2.2544    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.4903    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.8182    3.6910 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1067    0.8985    3.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    3.0558    4.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.9021    3.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    1.6469    4.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.1916    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.1654    3.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    1.1994    4.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.3361    3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    2.3017    5.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    2.0172    6.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    2.2991    6.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.0493    7.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.3201    5.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.3437    6.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    2.5063   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    3.2820   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    4.4917   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    2.7566   -2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    1.2793   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    0.4513   -1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.6929   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.1432   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
L-a-PHOSPHATIDYLINOSITOL	HMDB
L-Α-phosphatidylinositol	HMDB

Chemical Formula

C₄₅H₈₇O₁₃P

Average Molecular Weight

867.152

Monoisotopic Molecular Weight

866.588429859

IUPAC Name

[2,3-bis(octadecanoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

Traditional Name

2,3-bis(octadecanoyloxy)propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)

InChI Key

FQZQXPXKJFOAGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

Phosphatidylinositols

Alternative Parents

Substituents

Diacylglycerophosphoinositol
Inositol phosphate
Cyclohexanol
Dialkyl phosphate
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Dicarboxylic acid or derivatives
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.64	ALOGPS
logP	10.77	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	228.97 m³·mol⁻¹	ChemAxon
Polarizability	104.57 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	290.614	30932474
DeepCCS	[M-H]-	288.789	30932474
DeepCCS	[M-2H]-	322.032	30932474
DeepCCS	[M+Na]+	296.22	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphatidylinositols,soya	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC	4560.9	Standard polar	33892256
Phosphatidylinositols,soya	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC	4957.5	Standard non polar	33892256
Phosphatidylinositols,soya	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC	6106.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositols,soya 10V, Negative-QTOF	splash10-014i-0000000090-99719f4c1dd1a4224db4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositols,soya 20V, Negative-QTOF	splash10-014i-0000000090-99719f4c1dd1a4224db4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositols,soya 40V, Negative-QTOF	splash10-00ls-0070590010-b4efa4f3774d9055bbf9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26463594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44134894

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

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

Showing metabocard for Phosphatidylinositols,soya (HMDB0247688)

MOL for HMDB0247688 (Phosphatidylinositols,soya)

3D MOL for HMDB0247688 (Phosphatidylinositols,soya)

3D SDF for HMDB0247688 (Phosphatidylinositols,soya)

3D-SDF for HMDB0247688 (Phosphatidylinositols,soya)

PDB for HMDB0247688 (Phosphatidylinositols,soya)

3D PDB for HMDB0247688 (Phosphatidylinositols,soya)

SMILES for HMDB0247688 (Phosphatidylinositols,soya)

INCHI for HMDB0247688 (Phosphatidylinositols,soya)

Structure for HMDB0247688 (Phosphatidylinositols,soya)

3D Structure for HMDB0247688 (Phosphatidylinositols,soya)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra