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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:25:31 UTC

Update Date

2021-09-26 23:14:56 UTC

HMDB ID

HMDB0258191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

Description

[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate, also known as (tetrahydro-2-(octadecycloxy)methylfuran-2-yl)methoxyphosphocholine or CRC 86-05, belongs to the class of organic compounds known as glycerophosphocholines. These are lipids containing a glycerol moiety carrying a phosphocholine at the 3-position. Based on a literature review very few articles have been published on [2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [2-(octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate 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

  Mrv1652309112121252D          

 37 37  0  0  0  0            999 V2000
   -4.1712    9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   10.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   10.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   10.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   10.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   10.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   10.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   11.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   10.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   11.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   10.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   11.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   11.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015   11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   11.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231   11.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7067   10.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    9.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   10.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275   10.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878    9.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    9.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454    8.9265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305    8.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602    9.4766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4954    8.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8530    7.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606    8.0347    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.4681    8.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8295    7.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4916    8.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 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
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  CHG  2  30  -1  34   1
M  END

HMDB0258191
     RDKit          3D
[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
 97 97  0  0  0  0  0  0  0  0999 V2000
   11.9060    2.7095    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    1.3363    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406    0.8417    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384   -0.5274    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -1.0889    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456   -1.1881    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -1.7578    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -0.9493   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    0.4468    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.3247   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.1147   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.1567   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.2575   -2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.0646   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.2416   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1993   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.8830   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.8914   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    0.0280    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.3032    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.9837   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -1.7691    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -2.2108    1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456   -1.9704    2.0531 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1418   -1.7491    3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2033   -3.3328    1.7654 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.8634   -0.5944    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243    0.5038    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3553    1.7370    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259    1.6306    1.0076 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.8939    0.5220    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643    1.5618    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0132    2.8824    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590   -1.6766   -1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -2.9756   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -3.9892   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -3.3584   -0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    3.2964    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7152    2.6487    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0978    3.3165    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347    0.6063    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6836    1.3691    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.8613    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    1.5806    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087   -0.4823   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -1.2321    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.3688   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571   -2.0785   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   -0.2012    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -1.9194    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580   -1.9071    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.7634    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.9252   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.5428   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937    0.9114    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    0.3892    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    2.4222   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    1.2996   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.3500   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    1.9906   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -0.9030   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.6078   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.2867   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.4579   -3.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -0.3895   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.8711   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.9718   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.6673   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3935    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084    2.1341    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -0.0089   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.7377   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    0.9479   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.9392   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -1.7467    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -1.7101    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.6896    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -2.3503   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3008    0.2919    3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    0.7133    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2706    2.5687    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    1.9859    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1212   -0.4040    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7489    0.7108   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9987    0.3757   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5949    2.1489    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2875    2.0237    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9996    0.5232    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7263    3.7179    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3896    2.9783   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0997    2.9372    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -1.5828   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -0.8922   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697   -2.8919   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -3.1521   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789   -4.5669   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -4.7438   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 20 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
M  CHG  2  26  -1  30   1
M  END

  Mrv1652309112121252D          

 37 37  0  0  0  0            999 V2000
   -4.1712    9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   10.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   10.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   10.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   10.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   10.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   10.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   11.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   10.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   11.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   10.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   11.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   11.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015   11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   11.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231   11.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7067   10.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    9.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   10.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275   10.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878    9.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    9.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454    8.9265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305    8.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602    9.4766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4954    8.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8530    7.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606    8.0347    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.4681    8.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8295    7.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4916    8.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 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
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  CHG  2  30  -1  34   1
M  END
> <DATABASE_ID>
HMDB0258191

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOCC1(COP([O-])(=O)OCC[N+](C)(C)C)CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33-27-29(22-21-25-34-29)28-36-37(31,32)35-26-23-30(2,3)4/h5-28H2,1-4H3

> <INCHI_KEY>
OEWZGBLJCYAMEG-UHFFFAOYSA-N

> <FORMULA>
C29H60NO6P

> <MOLECULAR_WEIGHT>
549.774

> <EXACT_MASS>
549.415825654

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.59097851506849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(octadecyloxy)methyl]oxolan-2-yl}methyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.4353680868615877

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8525232549131614

> <JCHEM_PKA_STRONGEST_BASIC>
-3.869241113401842

> <JCHEM_POLAR_SURFACE_AREA>
77.05000000000001

> <JCHEM_REFRACTIVITY>
163.90289999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(octadecyloxy)methyl]oxolan-2-yl}methyl 2-(trimethylammonio)ethyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258191
     RDKit          3D
[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
 97 97  0  0  0  0  0  0  0  0999 V2000
   11.9060    2.7095    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    1.3363    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406    0.8417    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384   -0.5274    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -1.0889    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456   -1.1881    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -1.7578    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -0.9493   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    0.4468    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.3247   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.1147   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.1567   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.2575   -2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.0646   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.2416   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1993   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.8830   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.8914   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    0.0280    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.3032    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.9837   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -1.7691    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -2.2108    1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456   -1.9704    2.0531 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1418   -1.7491    3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2033   -3.3328    1.7654 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.8634   -0.5944    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243    0.5038    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3553    1.7370    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259    1.6306    1.0076 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.8939    0.5220    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643    1.5618    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0132    2.8824    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590   -1.6766   -1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -2.9756   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -3.9892   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -3.3584   -0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    3.2964    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7152    2.6487    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0978    3.3165    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347    0.6063    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6836    1.3691    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.8613    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    1.5806    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087   -0.4823   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -1.2321    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.3688   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571   -2.0785   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   -0.2012    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -1.9194    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580   -1.9071    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.7634    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.9252   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.5428   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937    0.9114    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    0.3892    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    2.4222   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    1.2996   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.3500   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    1.9906   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -0.9030   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.6078   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.2867   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.4579   -3.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -0.3895   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.8711   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.9718   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.6673   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3935    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084    2.1341    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -0.0089   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.7377   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    0.9479   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.9392   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -1.7467    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -1.7101    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.6896    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -2.3503   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3008    0.2919    3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    0.7133    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2706    2.5687    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    1.9859    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1212   -0.4040    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7489    0.7108   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9987    0.3757   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5949    2.1489    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2875    2.0237    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9996    0.5232    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7263    3.7179    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3896    2.9783   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0997    2.9372    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -1.5828   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -0.8922   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697   -2.8919   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -3.1521   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789   -4.5669   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -4.7438   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 20 75  1  0
 20 76  1  0
 22 77  1  0
 22 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
M  CHG  2  26  -1  30   1
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      -7.786  18.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.537  19.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.133  18.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.884  19.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.479  19.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.230  20.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.175  19.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.423  20.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.828  19.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.077  20.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.482  19.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.731  20.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.136  20.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.384  21.166   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.789  20.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.038  21.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.443  20.806   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.692  21.707   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.096  21.076   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.252  19.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.004  18.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.970  17.502   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.565  18.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.731  19.664   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.238  19.979   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.031  17.495   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.538  17.811   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      18.565  16.663   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      17.417  15.636   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      19.712  17.690   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      19.592  15.515   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.099  15.831   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.126  14.683   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      23.633  14.998   0.000  0.00  0.00           N+1
HETATM   35  C   UNK     0      25.140  15.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.948  13.491   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.318  16.506   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   26                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0258191
HETATM    1  C1  UNL     1      11.906   2.710   2.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.015   1.336   1.587  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.641   0.842   1.121  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.738  -0.527   0.527  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.434  -1.089   0.028  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.446  -1.188   1.154  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.124  -1.758   0.756  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.413  -0.949  -0.325  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.151   0.447   0.105  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.473   1.325  -0.839  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.045   1.115  -1.224  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.642  -0.157  -1.811  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.300  -0.257  -2.396  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.068  -0.065  -1.628  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.735   1.242  -1.024  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.631   1.199  -0.310  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.761   0.883  -1.223  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.094   0.891  -0.499  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.246   0.028   0.508  1.00  0.00           O  
HETATM   20  C19 UNL     1      -3.208  -1.303   0.368  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.245  -1.984  -0.456  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.644  -1.769   0.090  1.00  0.00           C  
HETATM   23  O2  UNL     1      -5.686  -2.211   1.429  1.00  0.00           O  
HETATM   24  P1  UNL     1      -7.246  -1.970   2.053  1.00  0.00           P  
HETATM   25  O3  UNL     1      -7.142  -1.749   3.522  1.00  0.00           O  
HETATM   26  O4  UNL     1      -8.203  -3.333   1.765  1.00  0.00           O1-
HETATM   27  O5  UNL     1      -7.863  -0.594   1.252  1.00  0.00           O  
HETATM   28  C22 UNL     1      -7.824   0.504   2.114  1.00  0.00           C  
HETATM   29  C23 UNL     1      -8.355   1.737   1.451  1.00  0.00           C  
HETATM   30  N1  UNL     1      -9.726   1.631   1.008  1.00  0.00           N1+
HETATM   31  C24 UNL     1      -9.894   0.522   0.087  1.00  0.00           C  
HETATM   32  C25 UNL     1     -10.664   1.562   2.107  1.00  0.00           C  
HETATM   33  C26 UNL     1     -10.013   2.882   0.289  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.259  -1.677  -1.914  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.868  -2.976  -2.481  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.465  -3.989  -1.474  1.00  0.00           C  
HETATM   37  O6  UNL     1      -3.986  -3.358  -0.373  1.00  0.00           O  
HETATM   38  H1  UNL     1      12.841   3.296   2.058  1.00  0.00           H  
HETATM   39  H2  UNL     1      11.715   2.649   3.288  1.00  0.00           H  
HETATM   40  H3  UNL     1      11.098   3.316   1.706  1.00  0.00           H  
HETATM   41  H4  UNL     1      12.435   0.606   2.305  1.00  0.00           H  
HETATM   42  H5  UNL     1      12.684   1.369   0.714  1.00  0.00           H  
HETATM   43  H6  UNL     1       9.994   0.861   2.044  1.00  0.00           H  
HETATM   44  H7  UNL     1      10.200   1.581   0.426  1.00  0.00           H  
HETATM   45  H8  UNL     1      11.509  -0.482  -0.276  1.00  0.00           H  
HETATM   46  H9  UNL     1      11.179  -1.232   1.291  1.00  0.00           H  
HETATM   47  H10 UNL     1       9.072  -0.369  -0.759  1.00  0.00           H  
HETATM   48  H11 UNL     1       9.657  -2.079  -0.428  1.00  0.00           H  
HETATM   49  H12 UNL     1       8.360  -0.201   1.640  1.00  0.00           H  
HETATM   50  H13 UNL     1       8.900  -1.919   1.887  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.458  -1.907   1.629  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.309  -2.763   0.306  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.183  -0.925  -1.173  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.611  -1.543  -0.706  1.00  0.00           H  
HETATM   55  H18 UNL     1       7.094   0.911   0.535  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.496   0.389   1.049  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.556   2.422  -0.555  1.00  0.00           H  
HETATM   58  H21 UNL     1       6.040   1.300  -1.846  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.461   1.350  -0.269  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.769   1.991  -1.882  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.616  -0.903  -0.904  1.00  0.00           H  
HETATM   62  H25 UNL     1       4.370  -0.608  -2.522  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.170  -1.287  -2.917  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.204   0.458  -3.304  1.00  0.00           H  
HETATM   65  H28 UNL     1       0.221  -0.389  -2.346  1.00  0.00           H  
HETATM   66  H29 UNL     1       1.065  -0.871  -0.808  1.00  0.00           H  
HETATM   67  H30 UNL     1       0.587   1.972  -1.880  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.437   1.667  -0.298  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.515   0.393   0.468  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.808   2.134   0.230  1.00  0.00           H  
HETATM   71  H34 UNL     1      -1.601  -0.009  -1.812  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.834   1.738  -1.959  1.00  0.00           H  
HETATM   73  H36 UNL     1      -3.917   0.948  -1.259  1.00  0.00           H  
HETATM   74  H37 UNL     1      -3.136   1.939  -0.038  1.00  0.00           H  
HETATM   75  H38 UNL     1      -3.315  -1.747   1.413  1.00  0.00           H  
HETATM   76  H39 UNL     1      -2.214  -1.710   0.042  1.00  0.00           H  
HETATM   77  H40 UNL     1      -5.913  -0.690   0.120  1.00  0.00           H  
HETATM   78  H41 UNL     1      -6.346  -2.350  -0.548  1.00  0.00           H  
HETATM   79  H42 UNL     1      -8.301   0.292   3.088  1.00  0.00           H  
HETATM   80  H43 UNL     1      -6.746   0.713   2.350  1.00  0.00           H  
HETATM   81  H44 UNL     1      -8.271   2.569   2.196  1.00  0.00           H  
HETATM   82  H45 UNL     1      -7.739   1.986   0.558  1.00  0.00           H  
HETATM   83  H46 UNL     1     -10.121  -0.404   0.692  1.00  0.00           H  
HETATM   84  H47 UNL     1     -10.749   0.711  -0.618  1.00  0.00           H  
HETATM   85  H48 UNL     1      -8.999   0.376  -0.546  1.00  0.00           H  
HETATM   86  H49 UNL     1     -11.595   2.149   1.855  1.00  0.00           H  
HETATM   87  H50 UNL     1     -10.287   2.024   3.039  1.00  0.00           H  
HETATM   88  H51 UNL     1     -11.000   0.523   2.268  1.00  0.00           H  
HETATM   89  H52 UNL     1      -9.726   3.718   0.959  1.00  0.00           H  
HETATM   90  H53 UNL     1      -9.390   2.978  -0.627  1.00  0.00           H  
HETATM   91  H54 UNL     1     -11.100   2.937   0.026  1.00  0.00           H  
HETATM   92  H55 UNL     1      -3.247  -1.583  -2.310  1.00  0.00           H  
HETATM   93  H56 UNL     1      -4.976  -0.892  -2.230  1.00  0.00           H  
HETATM   94  H57 UNL     1      -5.970  -2.892  -2.503  1.00  0.00           H  
HETATM   95  H58 UNL     1      -4.439  -3.152  -3.492  1.00  0.00           H  
HETATM   96  H59 UNL     1      -5.379  -4.567  -1.139  1.00  0.00           H  
HETATM   97  H60 UNL     1      -3.762  -4.744  -1.905  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20
CONECT   20   21   75   76
CONECT   21   22   34   37
CONECT   22   23   77   78
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   79   80
CONECT   29   30   81   82
CONECT   30   31   32   33
CONECT   31   83   84   85
CONECT   32   86   87   88
CONECT   33   89   90   91
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
END

HMDB0258191
     RDKit          3D
[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
 97 97  0  0  0  0  0  0  0  0999 V2000
   11.9060    2.7095    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    1.3363    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406    0.8417    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384   -0.5274    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -1.0889    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456   -1.1881    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -1.7578    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -0.9493   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    0.4468    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.3247   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.1147   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.1567   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.2575   -2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.0646   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.2416   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1993   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.8830   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.8914   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    0.0280    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.3032    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.9837   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -1.7691    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -2.2108    1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456   -1.9704    2.0531 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1418   -1.7491    3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2033   -3.3328    1.7654 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.8634   -0.5944    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243    0.5038    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3553    1.7370    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259    1.6306    1.0076 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.8939    0.5220    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643    1.5618    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0132    2.8824    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590   -1.6766   -1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -2.9756   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -3.9892   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -3.3584   -0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    3.2964    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7152    2.6487    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0978    3.3165    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347    0.6063    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6836    1.3691    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.8613    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    1.5806    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087   -0.4823   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -1.2321    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.3688   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571   -2.0785   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   -0.2012    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -1.9194    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580   -1.9071    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1356    1.9392   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -1.7467    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 36 97  1  0
M  CHG  2  26  -1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
{2-[(octadecyloxy)methyl]oxolan-2-yl}methyl 2-(trimethylazaniumyl)ethyl phosphoric acid	HMDB
(Tetrahydro-2-(octadecycloxy)methylfuran-2-yl)methoxyphosphocholine	HMDB
2-((Hydroxy-((2-((octadecyloxy)methyl)tetrahydrofuran-2-yl)methoxy)phosphinyl)oxy)-N,N,N-trimethylethylaminium hydroxide inner salt	HMDB
CRC 86-05	HMDB
SDZ 266336, (S Isomer)	HMDB
SDZ 266337, (R Isomer)	HMDB

Chemical Formula

C₂₉H₆₀NO₆P

Average Molecular Weight

549.774

Monoisotopic Molecular Weight

549.415825654

IUPAC Name

{2-[(octadecyloxy)methyl]oxolan-2-yl}methyl 2-(trimethylazaniumyl)ethyl phosphate

Traditional Name

{2-[(octadecyloxy)methyl]oxolan-2-yl}methyl 2-(trimethylammonio)ethyl phosphate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCOCC1(COP([O-])(=O)OCC[N+](C)(C)C)CCCO1

InChI Identifier

InChI=1S/C29H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33-27-29(22-21-25-34-29)28-36-37(31,32)35-26-23-30(2,3)4/h5-28H2,1-4H3

InChI Key

OEWZGBLJCYAMEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophosphocholines. These are lipids containing a glycerol moiety carrying a phosphocholine at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Glycerophosphocholines

Alternative Parents

Substituents

Glycero-3-phosphocholine
Phosphocholine
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Quaternary ammonium salt
Tetraalkylammonium salt
Tetrahydrofuran
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic salt
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.47	ALOGPS
logP	3.44	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.05 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	163.9 m³·mol⁻¹	ChemAxon
Polarizability	67.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.197	30932474
DeepCCS	[M-H]-	227.262	30932474
DeepCCS	[M-2H]-	263.72	30932474
DeepCCS	[M+Na]+	240.012	30932474
AllCCS	[M+H]+	246.1	32859911
AllCCS	[M+H-H2O]+	245.1	32859911
AllCCS	[M+NH4]+	247.0	32859911
AllCCS	[M+Na]+	247.2	32859911
AllCCS	[M-H]-	241.1	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCCOCC1(COP([O-])(=O)OCC[N+](C)(C)C)CCCO1	3610.3	Standard polar	33892256
[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCCOCC1(COP([O-])(=O)OCC[N+](C)(C)C)CCCO1	3425.1	Standard non polar	33892256
[2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCCOCC1(COP([O-])(=O)OCC[N+](C)(C)C)CCCO1	3571.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130724

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for [2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (HMDB0258191)

MOL for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

3D MOL for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

3D SDF for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

3D-SDF for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

PDB for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

3D PDB for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

SMILES for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

INCHI for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

Structure for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

3D Structure for HMDB0258191 ([2-(Octadecoxymethyl)oxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized