NP-MRD: Showing NP-Card for ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid (NP0155194)

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Record Information

Version

2.0

Created at

2022-09-02 12:12:50 UTC

Updated at

2022-09-02 12:12:50 UTC

NP-MRD ID

NP0155194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid

Description

SCHEMBL18250362 belongs to the class of organic compounds known as phosphatidylethanols. These are glycerophospholipids where the central glycerol is acylated at the 1- and 2-positions by two acyl chains, and is linked at the 3-position to a phosphoethanol. They are phospholipids formed only in the presence of ethanol via the action of phospholipase D. ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid is found in Gracilaria gracilis. Based on a literature review very few articles have been published on SCHEMBL18250362.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214122D          

 48 47  0  0  1  0            999 V2000
   18.2309   15.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   14.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   11.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0572   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   12.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4072   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1697   12.4776    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  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
M  END

     RDKit          3D

123122  0  0  0  0  0  0  0  0999 V2000
  -14.1651   -0.5480    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6743   -0.6099    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2266    0.5020    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7275    0.3789    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0721    1.3796   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841    1.3913   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120    0.1513   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9121   -0.3923   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549    0.6125   -3.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869    1.1362   -2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    0.7871   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    0.1943   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -1.0519   -2.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -1.7018   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.8118   -2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.5441   -2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -0.7449   -2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.4712   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.6334   -2.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.2977   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.2420    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3861    1.2022    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.0831    1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.4814    1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    0.4501    2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -1.8515    2.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372   -2.2003    3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -2.2519    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -1.0755    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978   -1.4124    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444   -2.4760   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126   -2.0698   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -0.8422   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213   -1.0120   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4121    0.2604   -3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378    1.4461   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108    1.2148   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    2.4312   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7202    2.2635    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7344    3.5113    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    0.9777    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    1.0666    1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    0.8336    2.4966 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.6496    0.8494    2.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.1354    3.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.6011    3.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.4793    4.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.7593    5.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4675   -0.5978    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6190   -1.3929    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5244    0.4449    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3768   -1.6080    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2110   -0.4612    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4683    1.4576    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7464    0.3757   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3468    0.5926    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4027   -0.6697    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9853    1.4083    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4173    2.3988    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5271    1.7877   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8482    2.1850   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6093    0.4015   -3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335   -0.6576   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0131   -1.2239   -3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5310   -0.8114   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3845    0.9123   -4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1474    0.1797   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    1.7677   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    0.9373   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -0.0584   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8246   -1.7869   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.7667   -3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8241   -0.4458   -3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3761   -2.5034   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.7677   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -1.3875   -2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7584    2.2926   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.9991    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.5068   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -1.9782    3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -2.5990    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -1.5302    3.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8479   -3.4252    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616   -2.6137   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -2.8997   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -1.9767   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7501    0.0097   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381   -1.3042   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138   -1.7931   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    0.4936   -4.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4102    0.1045   -3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853    2.3023   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    1.7358   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095    0.3098   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5842    1.1039   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    3.3219   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    2.6054   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7178    2.0538    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    1.4140    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029    3.4888    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607    3.6011    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6071    4.4363    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    1.7634    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.0151    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0424   -2.3411    4.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40113  1  0
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 41116  1  0
 41117  1  0
 45118  1  0
 47119  1  0
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 48122  1  0
 48123  1  0
 17 80  1  0
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 13 72  1  0
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 12 70  1  0
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 11 68  1  0
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 10 67  1  0
  9 66  1  0
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  6 60  1  0
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  5 58  1  0
  5 59  1  0
  4 56  1  0
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  3 54  1  0
  3 55  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652309022214122D          

 48 47  0  0  1  0            999 V2000
   18.2309   15.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   14.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   11.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0572   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   12.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4072   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1697   12.4776    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  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
M  END
> <DATABASE_ID>
NP0155194

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1

> <INCHI_KEY>
JCABVIFDXFFRMT-PLOGQBHYSA-N

> <FORMULA>
C39H75O8P

> <MOLECULAR_WEIGHT>
702.995

> <EXACT_MASS>
702.519956373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.59007862889082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxy[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
13.141512101333333

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9183214764818954

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309057125

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
198.12130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxy((2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      34.031  28.888   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.031  27.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.697  26.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  25.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.364  24.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.364  22.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.030  21.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.030  20.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.696  19.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      39.366  19.648   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      40.699  17.338   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      44.700  18.108   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      46.034  15.798   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.033  19.648   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      43.367  20.418   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      43.367  21.958   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      44.907  21.958   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      43.367  23.498   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      41.827  21.958   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      41.057  23.292   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.517  23.292   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₇₅O₈P

Average Mass

702.9950 Da

Monoisotopic Mass

702.51996 Da

IUPAC Name

ethoxy[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

Traditional Name

ethoxy((2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1

InChI Key

JCABVIFDXFFRMT-PLOGQBHYSA-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
Gracilaria gracilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanols. These are glycerophospholipids where the central glycerol is acylated at the 1- and 2-positions by two acyl chains, and is linked at the 3-position to a phosphoethanol. They are phospholipids formed only in the presence of ethanol via the action of phospholipase D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Phosphatidylethanols

Direct Parent

Phosphatidylethanols

Alternative Parents

Substituents

Phosphatidylethanol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
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	9.3	ALOGPS
logP	13.14	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	198.12 m³·mol⁻¹	ChemAxon
Polarizability	86.59 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

101937605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid (NP0155194)

MOL for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D MOL for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D SDF for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D-SDF for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

PDB for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D PDB for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

SMILES for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

INCHI for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

Structure for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)

3D Structure for NP0155194 (ethoxy((2r)-3-(hexadecanoyloxy)-2-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid)