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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:46:19 UTC

Update Date

2022-09-22 17:44:22 UTC

HMDB ID

HMDB0251413

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimyristoyl phosphatidic acid

Description

Dimyristoyl phosphatidic acid, also known as DMSPTA, belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages. Based on a literature review a significant number of articles have been published on Dimyristoyl phosphatidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimyristoyl phosphatidic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimyristoyl phosphatidic acid 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


  Mrv1652309112110462D          

 40 39  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2171    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
M  END

HMDB0251413
     RDKit          3D
Dimyristoyl phosphatidic acid
101100  0  0  0  0  0  0  0  0999 V2000
    9.4921    4.8587    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839    4.2954   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479    2.7627   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7734    2.3085    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7756    0.8251    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    0.2691    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -1.2071    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -1.9692    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932   -2.0129   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -0.7550   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306   -0.9888   -2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -1.9834   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -1.5226   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -2.5279   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -3.5959   -2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3031   -0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -3.2767   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -2.8730    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -3.8888    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -3.8726   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -4.9243   -1.5687 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8580   -4.2718   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -6.3152   -2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -5.3400   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.6402   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.5496    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.6542    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.6985    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    0.7322    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.5817    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    0.5939    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487   -0.5083    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -0.4348    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.8507    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357    0.8825    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048    2.2223    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2126    2.3321    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6835    3.6628   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1982    3.7628   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7572    2.6282   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2915    5.9033    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    4.8632    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    4.2627    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    4.6753   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949    4.6387   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    2.3854   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    2.4760   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169    2.7583    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9749    2.7160    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446    0.6055    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5555    0.3146    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    0.4954   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352    0.8247    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583   -1.4359    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -1.6555    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826   -3.0533    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -1.6656    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -2.4514   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -2.8299   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.3397   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    0.0404   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   -1.2445   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992   -0.0038   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -2.0335   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -3.0007   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.4926   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.5317   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -3.4756   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -4.1967   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -2.8618    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -3.6536    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -4.8682    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -6.7063   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -6.1989    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.5334    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.9730   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    1.6937   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.1383   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.3517    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    1.4209    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558    1.5849    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    0.5002    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.5114    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.5347   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -1.2983    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4378   -0.5642    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    1.6781    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    1.0051   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5644    0.7856    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5991    0.0455    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2130    3.0411    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4050    2.3429   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4969    2.2728    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6824    1.5248   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3172    3.8475   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2648    4.4358    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5544    3.7052    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5063    4.7596   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9707    1.7896   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0050    2.3193   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760    3.0275   -1.6772 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
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  8 56  1  0
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  9 59  1  0
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 11 62  1  0
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 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
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 23 73  1  0
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 34 87  1  0
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 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
M  END


  Mrv1652309112110462D          

 40 39  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2171    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
M  END
> <DATABASE_ID>
HMDB0251413

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)

> <INCHI_KEY>
OZSITQMWYBNPMW-UHFFFAOYSA-N

> <FORMULA>
C31H61O8P

> <MOLECULAR_WEIGHT>
592.795

> <EXACT_MASS>
592.410405922

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.03221328634955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(tetradecanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
10.101253090666667

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
160.16779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DMPA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251413
     RDKit          3D
Dimyristoyl phosphatidic acid
101100  0  0  0  0  0  0  0  0999 V2000
    9.4921    4.8587    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839    4.2954   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479    2.7627   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7734    2.3085    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7756    0.8251    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    0.2691    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -1.2071    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -1.9692    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932   -2.0129   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -0.7550   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306   -0.9888   -2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -1.9834   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -1.5226   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -2.5279   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -3.5959   -2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3031   -0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -3.2767   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -2.8730    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -3.8888    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -3.8726   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -4.9243   -1.5687 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8580   -4.2718   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -6.3152   -2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -5.3400   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.6402   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.5496    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.6542    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.6985    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    0.7322    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.5817    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    0.5939    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487   -0.5083    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -0.4348    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.8507    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357    0.8825    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048    2.2223    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2126    2.3321    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6835    3.6628   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1982    3.7628   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7572    2.6282   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2915    5.9033    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    4.8632    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    4.2627    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    4.6753   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949    4.6387   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    2.3854   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    2.4760   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169    2.7583    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9749    2.7160    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446    0.6055    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5555    0.3146    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    0.4954   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352    0.8247    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583   -1.4359    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -1.6555    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826   -3.0533    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -1.6656    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -2.4514   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -2.8299   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.3397   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    0.0404   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   -1.2445   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992   -0.0038   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -2.0335   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -3.0007   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.4926   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.5317   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -3.4756   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -4.1967   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -2.8618    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -3.6536    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -4.8682    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -6.7063   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -6.1989    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.5334    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.9730   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    1.6937   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.1383   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.3517    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    1.4209    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558    1.5849    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    0.5002    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.5114    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.5347   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -1.2983    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4378   -0.5642    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    1.6781    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    1.0051   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5644    0.7856    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5991    0.0455    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2130    3.0411    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4050    2.3429   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4969    2.2728    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6824    1.5248   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3172    3.8475   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2648    4.4358    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5544    3.7052    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5063    4.7596   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9707    1.7896   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0050    2.3193   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760    3.0275   -1.6772 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
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 14 15  2  0
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 18 25  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 36 37  1  0
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 38 39  1  0
 39 40  1  0
  1 41  1  0
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 39 97  1  0
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 40 99  1  0
 40100  1  0
 40101  1  0
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      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      47.010  20.982   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      48.344  18.672   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.012  17.132   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      52.345  16.362   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      52.345  14.822   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      50.805  14.822   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      53.885  14.822   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      52.345  13.282   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      52.345  19.442   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      53.679  17.132   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      71.017  19.442   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0251413
HETATM    1  C1  UNL     1       9.492   4.859   0.406  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.584   4.295  -0.495  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.548   2.763  -0.456  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.773   2.309   0.951  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.776   0.825   1.139  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.395   0.269   0.690  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.383  -1.207   0.885  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.155  -1.969   0.627  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.493  -2.013  -0.687  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.924  -0.755  -1.206  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.231  -0.989  -2.574  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.125  -1.983  -2.463  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.081  -1.523  -1.494  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.963  -2.528  -1.390  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.974  -3.596  -2.052  1.00  0.00           O  
HETATM   16  O2  UNL     1       1.880  -2.303  -0.556  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.834  -3.277  -0.483  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.255  -2.873   0.454  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.395  -3.889   0.235  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.640  -3.873  -1.135  1.00  0.00           O  
HETATM   21  P1  UNL     1      -2.877  -4.924  -1.569  1.00  0.00           P  
HETATM   22  O4  UNL     1      -3.858  -4.272  -2.518  1.00  0.00           O  
HETATM   23  O5  UNL     1      -2.301  -6.315  -2.325  1.00  0.00           O  
HETATM   24  O6  UNL     1      -3.717  -5.340  -0.169  1.00  0.00           O  
HETATM   25  O7  UNL     1      -0.781  -1.640  -0.019  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.950  -0.550   0.806  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.630  -0.654   2.013  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.495   0.698   0.255  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.005   0.732   0.225  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.507   0.582   1.635  1.00  0.00           C  
HETATM   31  C22 UNL     1      -5.014   0.594   1.712  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.649  -0.508   0.933  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.150  -0.435   1.041  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.710   0.851   0.518  1.00  0.00           C  
HETATM   35  C26 UNL     1      -9.236   0.882   0.629  1.00  0.00           C  
HETATM   36  C27 UNL     1      -9.705   2.222   0.075  1.00  0.00           C  
HETATM   37  C28 UNL     1     -11.213   2.332   0.136  1.00  0.00           C  
HETATM   38  C29 UNL     1     -11.684   3.663  -0.411  1.00  0.00           C  
HETATM   39  C30 UNL     1     -13.198   3.763  -0.354  1.00  0.00           C  
HETATM   40  C31 UNL     1     -13.757   2.628  -1.201  1.00  0.00           C  
HETATM   41  H1  UNL     1       9.291   5.903   0.107  1.00  0.00           H  
HETATM   42  H2  UNL     1       9.796   4.863   1.454  1.00  0.00           H  
HETATM   43  H3  UNL     1       8.559   4.263   0.278  1.00  0.00           H  
HETATM   44  H4  UNL     1      11.547   4.675  -0.145  1.00  0.00           H  
HETATM   45  H5  UNL     1      10.395   4.639  -1.531  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.308   2.385  -1.151  1.00  0.00           H  
HETATM   47  H7  UNL     1       9.505   2.476  -0.749  1.00  0.00           H  
HETATM   48  H8  UNL     1      11.717   2.758   1.316  1.00  0.00           H  
HETATM   49  H9  UNL     1       9.975   2.716   1.614  1.00  0.00           H  
HETATM   50  H10 UNL     1      10.845   0.606   2.211  1.00  0.00           H  
HETATM   51  H11 UNL     1      11.556   0.315   0.540  1.00  0.00           H  
HETATM   52  H12 UNL     1       9.433   0.495  -0.409  1.00  0.00           H  
HETATM   53  H13 UNL     1       8.635   0.825   1.233  1.00  0.00           H  
HETATM   54  H14 UNL     1       9.758  -1.436   1.942  1.00  0.00           H  
HETATM   55  H15 UNL     1      10.185  -1.655   0.191  1.00  0.00           H  
HETATM   56  H16 UNL     1       8.383  -3.053   0.952  1.00  0.00           H  
HETATM   57  H17 UNL     1       7.390  -1.666   1.426  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.213  -2.451  -1.456  1.00  0.00           H  
HETATM   59  H19 UNL     1       6.706  -2.830  -0.613  1.00  0.00           H  
HETATM   60  H20 UNL     1       6.161  -0.340  -0.497  1.00  0.00           H  
HETATM   61  H21 UNL     1       7.631   0.040  -1.400  1.00  0.00           H  
HETATM   62  H22 UNL     1       6.985  -1.244  -3.323  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.799  -0.004  -2.840  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.631  -2.033  -3.461  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.485  -3.001  -2.212  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.506  -1.493  -0.454  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.687  -0.532  -1.736  1.00  0.00           H  
HETATM   68  H28 UNL     1       0.421  -3.476  -1.484  1.00  0.00           H  
HETATM   69  H29 UNL     1       1.309  -4.197  -0.063  1.00  0.00           H  
HETATM   70  H30 UNL     1       0.022  -2.862   1.509  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.271  -3.654   0.841  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.960  -4.868   0.538  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.541  -6.706  -1.831  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.472  -6.199   0.212  1.00  0.00           H  
HETATM   75  H35 UNL     1      -1.180   1.533   0.949  1.00  0.00           H  
HETATM   76  H36 UNL     1      -1.050   0.973  -0.724  1.00  0.00           H  
HETATM   77  H37 UNL     1      -3.303   1.694  -0.232  1.00  0.00           H  
HETATM   78  H38 UNL     1      -3.329  -0.138  -0.410  1.00  0.00           H  
HETATM   79  H39 UNL     1      -3.077  -0.352   2.049  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.100   1.421   2.232  1.00  0.00           H  
HETATM   81  H41 UNL     1      -5.356   1.585   1.360  1.00  0.00           H  
HETATM   82  H42 UNL     1      -5.303   0.500   2.777  1.00  0.00           H  
HETATM   83  H43 UNL     1      -5.357  -1.511   1.343  1.00  0.00           H  
HETATM   84  H44 UNL     1      -5.346  -0.535  -0.131  1.00  0.00           H  
HETATM   85  H45 UNL     1      -7.639  -1.298   0.517  1.00  0.00           H  
HETATM   86  H46 UNL     1      -7.438  -0.564   2.121  1.00  0.00           H  
HETATM   87  H47 UNL     1      -7.365   1.678   1.171  1.00  0.00           H  
HETATM   88  H48 UNL     1      -7.374   1.005  -0.506  1.00  0.00           H  
HETATM   89  H49 UNL     1      -9.564   0.786   1.665  1.00  0.00           H  
HETATM   90  H50 UNL     1      -9.599   0.045   0.008  1.00  0.00           H  
HETATM   91  H51 UNL     1      -9.213   3.041   0.633  1.00  0.00           H  
HETATM   92  H52 UNL     1      -9.405   2.343  -0.985  1.00  0.00           H  
HETATM   93  H53 UNL     1     -11.497   2.273   1.195  1.00  0.00           H  
HETATM   94  H54 UNL     1     -11.682   1.525  -0.460  1.00  0.00           H  
HETATM   95  H55 UNL     1     -11.317   3.848  -1.434  1.00  0.00           H  
HETATM   96  H56 UNL     1     -11.265   4.436   0.283  1.00  0.00           H  
HETATM   97  H57 UNL     1     -13.554   3.705   0.689  1.00  0.00           H  
HETATM   98  H58 UNL     1     -13.506   4.760  -0.728  1.00  0.00           H  
HETATM   99  H59 UNL     1     -13.971   1.790  -0.531  1.00  0.00           H  
HETATM  100  H60 UNL     1     -13.005   2.319  -1.933  1.00  0.00           H  
HETATM  101  H61 UNL     1     -14.676   3.027  -1.677  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   68   69
CONECT   18   19   25   70
CONECT   19   20   71   72
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   73
CONECT   24   74
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   83   84
CONECT   33   34   85   86
CONECT   34   35   87   88
CONECT   35   36   89   90
CONECT   36   37   91   92
CONECT   37   38   93   94
CONECT   38   39   95   96
CONECT   39   40   97   98
CONECT   40   99  100  101
END

HMDB0251413
     RDKit          3D
Dimyristoyl phosphatidic acid
101100  0  0  0  0  0  0  0  0999 V2000
    9.4921    4.8587    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839    4.2954   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479    2.7627   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7734    2.3085    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7756    0.8251    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    0.2691    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -1.2071    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -1.9692    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932   -2.0129   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -0.7550   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306   -0.9888   -2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -1.9834   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -1.5226   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -2.5279   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -3.5959   -2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3031   -0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -3.2767   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -2.8730    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -3.8888    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -3.8726   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -4.9243   -1.5687 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8580   -4.2718   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -6.3152   -2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -5.3400   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.6402   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.5496    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.6542    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.6985    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    0.7322    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.5817    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    0.5939    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487   -0.5083    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -0.4348    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.8507    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357    0.8825    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048    2.2223    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2126    2.3321    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6835    3.6628   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1982    3.7628   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7572    2.6282   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2915    5.9033    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    4.8632    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    4.2627    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    4.6753   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949    4.6387   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    2.3854   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    2.4760   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169    2.7583    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9749    2.7160    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446    0.6055    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5555    0.3146    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    0.4954   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352    0.8247    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583   -1.4359    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -1.6555    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826   -3.0533    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -1.6656    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -2.4514   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -2.8299   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.3397   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    0.0404   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   -1.2445   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992   -0.0038   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -2.0335   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -3.0007   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.4926   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.5317   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -3.4756   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -4.1967   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -2.8618    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -3.6536    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -4.8682    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -6.7063   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -6.1989    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.5334    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.9730   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    1.6937   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.1383   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.3517    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    1.4209    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558    1.5849    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    0.5002    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.5114    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.5347   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -1.2983    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4378   -0.5642    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    1.6781    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    1.0051   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5644    0.7856    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5991    0.0455    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2130    3.0411    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4050    2.3429   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4969    2.2728    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6824    1.5248   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3172    3.8475   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2648    4.4358    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5544    3.7052    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5063    4.7596   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9707    1.7896   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0050    2.3193   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760    3.0275   -1.6772 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
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 40 99  1  0
 40100  1  0
 40101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((Phosphonooxy)methyl)ethylene dimyristate	ChEBI
Dimyristoylphosphatidic acid	ChEBI
Tetradecanoic acid, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester	ChEBI
1-((Phosphonooxy)methyl)ethylene dimyristic acid	Generator
Dimyristoylphosphatidate	Generator
Tetradecanoate, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester	Generator
Dimyristoyl phosphatidate	Generator
DMSPTA	HMDB
L-alpha-Dimyristoylphosphatidic acid	HMDB
Dimyristoylphosphatidic acid, (R)-isomer	HMDB
Dimyristoylphosphatidic acid, barium salt, (R)-isomer	HMDB

Chemical Formula

C₃₁H₆₁O₈P

Average Molecular Weight

592.795

Monoisotopic Molecular Weight

592.410405922

IUPAC Name

[2,3-bis(tetradecanoyloxy)propoxy]phosphonic acid

Traditional Name

DMPA

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)

InChI Key

OZSITQMWYBNPMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1,2-diacylglycerol-3-phosphates

Alternative Parents

Substituents

1,2-diacylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidic acid (CHEBI:62085 )

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	7.58	ALOGPS
logP	10.1	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	160.17 m³·mol⁻¹	ChemAxon
Polarizability	72.03 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	240.852	30932474
DeepCCS	[M-H]-	238.494	30932474
DeepCCS	[M-2H]-	272.709	30932474
DeepCCS	[M+Na]+	247.939	30932474
AllCCS	[M+H]+	256.0	32859911
AllCCS	[M+H-H2O]+	255.4	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	256.7	32859911
AllCCS	[M-H]-	241.1	32859911
AllCCS	[M+Na-2H]-	244.8	32859911
AllCCS	[M+HCOO]-	249.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	26.0389 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4104.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	379.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	299.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	807.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1324.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1252.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	238.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2615.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	879.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2313.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1002.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	583.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	584.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	588.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimyristoyl phosphatidic acid	CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC	3911.7	Standard polar	33892256
Dimyristoyl phosphatidic acid	CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC	3639.9	Standard non polar	33892256
Dimyristoyl phosphatidic acid	CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC	4184.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimyristoyl phosphatidic acid,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4051.8	Semi standard non polar	33892256
Dimyristoyl phosphatidic acid,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	3716.1	Standard non polar	33892256
Dimyristoyl phosphatidic acid,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5130.3	Standard polar	33892256
Dimyristoyl phosphatidic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4011.2	Semi standard non polar	33892256
Dimyristoyl phosphatidic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	3735.1	Standard non polar	33892256
Dimyristoyl phosphatidic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4475.2	Standard polar	33892256
Dimyristoyl phosphatidic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4325.4	Semi standard non polar	33892256
Dimyristoyl phosphatidic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	3843.3	Standard non polar	33892256
Dimyristoyl phosphatidic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5161.8	Standard polar	33892256
Dimyristoyl phosphatidic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4614.2	Semi standard non polar	33892256
Dimyristoyl phosphatidic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	3969.8	Standard non polar	33892256
Dimyristoyl phosphatidic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4573.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 10V, Positive-QTOF	splash10-004l-0000090000-bf090e20d3095d33806a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 20V, Positive-QTOF	splash10-0007-0000590000-e0ff9de39087d2c636ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 40V, Positive-QTOF	splash10-00kb-0006930000-b0cb91ba0dbed6c974db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 10V, Positive-QTOF	splash10-014i-0000009000-040b307a1355037f9d22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 20V, Positive-QTOF	splash10-014i-0000099000-82f5ab12f1e9b6f2a9e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 40V, Positive-QTOF	splash10-014r-0008669000-0574d0a1f977df2752a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 10V, Negative-QTOF	splash10-0006-0000090000-1c82cd99c44c2375288b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 20V, Negative-QTOF	splash10-01r6-1167090000-ce5e531cbaa1c389c8f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidic acid 40V, Negative-QTOF	splash10-004i-1193010000-996c8e19335838002b3c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

84080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93134

PDB ID

Not Available

ChEBI ID

62085

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 Dimyristoyl phosphatidic acid (HMDB0251413)

MOL for HMDB0251413 (Dimyristoyl phosphatidic acid)

3D MOL for HMDB0251413 (Dimyristoyl phosphatidic acid)

3D SDF for HMDB0251413 (Dimyristoyl phosphatidic acid)

3D-SDF for HMDB0251413 (Dimyristoyl phosphatidic acid)

PDB for HMDB0251413 (Dimyristoyl phosphatidic acid)

3D PDB for HMDB0251413 (Dimyristoyl phosphatidic acid)

SMILES for HMDB0251413 (Dimyristoyl phosphatidic acid)

INCHI for HMDB0251413 (Dimyristoyl phosphatidic acid)

Structure for HMDB0251413 (Dimyristoyl phosphatidic acid)

3D Structure for HMDB0251413 (Dimyristoyl phosphatidic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra