NP-MRD: Showing NP-Card for (2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid (NP0291530)

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Record Information

Version

2.0

Created at

2022-09-09 22:39:28 UTC

Updated at

2022-09-09 22:39:28 UTC

NP-MRD ID

NP0291530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

Description

[(2R)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. (2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid is found in Dictyochloris fragrans. Based on a literature review very few articles have been published on [(2R)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200392D          

 51 50  0  0  1  0            999 V2000
   12.8943   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   11.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   11.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7496   10.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4909   10.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479    9.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2892    9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9735    9.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7718    8.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1445    7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8858    6.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5700    7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3113    6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9956    7.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7368    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4211    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3641    8.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1624    6.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8466    7.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5879    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2721    7.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0134    7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0704    6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6977    7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4389    7.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1232    7.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8645    7.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5487    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2900    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9742    7.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7155    7.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3998    8.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1410    7.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8253    8.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5666    7.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2508    8.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9921    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6763    8.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7896    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4739    8.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4168    9.5382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3598   10.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5938    9.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2399    9.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7008    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5238    8.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9847    8.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8859    9.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7089    9.7662    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 21 20  1  1  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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

126125  0  0  0  0  0  0  0  0999 V2000
    5.7060   -8.8607   -5.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446   -7.4410   -5.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -7.4360   -4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757   -6.1076   -4.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -5.4739   -2.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6367    0.6433    3.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.8290    3.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0393   -0.0295    2.6572 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1086    6.3117    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    7.8988    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423    8.0920    4.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    7.6566    4.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    9.7023    3.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    9.8061    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   10.2691    4.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.0238    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.3952    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.7060    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.1989   -3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -1.4416   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -0.7471   -5.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    0.7633   -4.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    1.5379   -5.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    1.5626   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    1.1060   -5.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
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 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
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 26 24  1  0
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 22 21  1  0
 21 41  1  0
 41 42  1  0
 43 42  1  1
 43 45  1  0
 43 44  2  0
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 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 40114  1  0
 40115  1  0
 40116  1  0
 39112  1  0
 39113  1  0
 38110  1  0
 38111  1  0
 37108  1  0
 37109  1  0
 36106  1  0
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 35104  1  0
 35105  1  0
 34102  1  0
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 33100  1  0
 33101  1  0
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 31 96  1  0
 31 97  1  0
 30 94  1  0
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 28 91  1  0
 27 88  1  0
 27 89  1  0
 26 86  1  0
 26 87  1  0
 22 84  1  0
 22 85  1  0
 21 83  1  1
 41117  1  0
 41118  1  0
 45119  1  0
 47120  1  0
 47121  1  0
 48122  1  6
 49123  1  0
 50124  1  0
 50125  1  0
 51126  1  0
 17 81  1  0
 17 82  1  0
 16 79  1  0
 16 80  1  0
 15 77  1  0
 15 78  1  0
 14 75  1  0
 14 76  1  0
 13 73  1  0
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 12 71  1  0
 12 72  1  0
 11 69  1  0
 11 70  1  0
 10 68  1  0
  9 67  1  0
  8 65  1  0
  8 66  1  0
  7 64  1  0
  6 63  1  0
  5 61  1  0
  5 62  1  0
  4 59  1  0
  4 60  1  0
  3 57  1  0
  3 58  1  0
  2 55  1  0
  2 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END


  Mrv1652309102200392D          

 51 50  0  0  1  0            999 V2000
   12.8943   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   11.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   11.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7496   10.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4909   10.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479    9.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2892    9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9735    9.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7718    8.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1445    7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8858    6.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5700    7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3113    6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9956    7.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7368    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4211    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3641    8.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1624    6.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8466    7.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5879    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2721    7.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0134    7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0704    6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6977    7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4389    7.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1232    7.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8645    7.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5487    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2900    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9742    7.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7155    7.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3998    8.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1410    7.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8253    8.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5666    7.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2508    8.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9921    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6763    8.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7896    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4739    8.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4168    9.5382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3598   10.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5938    9.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2399    9.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7008    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5238    8.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9847    8.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8859    9.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7089    9.7662    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 21 20  1  1  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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38-/m1/s1

> <INCHI_KEY>
ATBOMIWRCZXYSZ-BFZCKTPESA-N

> <FORMULA>
C40H75O10P

> <MOLECULAR_WEIGHT>
747.004

> <EXACT_MASS>
746.509785613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.6158450398744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <JCHEM_LOGP>
11.102345536

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
206.7441

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      24.069  23.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.176  21.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.560  21.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.666  19.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.050  19.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.156  17.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.540  16.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.817  17.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.201  17.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.307  15.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.136  13.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.520  12.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.797  13.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.181  12.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.458  13.503   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.842  12.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.119  13.687   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      38.013  15.224   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.503  13.011   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      40.780  13.872   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.164  13.196   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      43.441  14.056   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      44.825  13.380   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      44.931  11.844   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      46.102  14.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.486  13.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.763  14.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.147  13.749   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.424  14.609   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.808  13.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.085  14.793   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.469  14.117   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.746  14.978   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.130  14.302   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.407  15.162   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      60.791  14.486   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      62.068  15.346   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.452  14.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      64.729  15.531   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.674  15.408   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      41.951  16.268   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      41.845  17.805   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      41.738  19.341   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      40.308  17.698   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      43.381  17.911   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      44.241  16.634   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.778  16.740   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      46.638  15.463   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      46.454  18.124   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      47.990  18.230   0.000  0.00  0.00           O+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   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   21   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

View in JSmol

Synonyms

Value	Source
[(2R)-2,3-Dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinate	Generator

Chemical Formula

C₄₀H₇₅O₁₀P

Average Mass

747.0040 Da

Monoisotopic Mass

746.50979 Da

IUPAC Name

[(2R)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

Traditional Name

(2R)-2,3-dihydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38-/m1/s1

InChI Key

ATBOMIWRCZXYSZ-BFZCKTPESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dictyochloris fragrans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	11.1	ChemAxon
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	206.74 m³·mol⁻¹	ChemAxon
Polarizability	88.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163036346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid (NP0291530)

MOL for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

3D MOL for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

3D SDF for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

3D-SDF for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

PDB for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

3D PDB for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

SMILES for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

INCHI for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

Structure for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)

3D Structure for NP0291530 ((2r)-2,3-dihydroxypropoxy((2r)-3-(hexadecanoyloxy)-2-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid)