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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:15:49 UTC

Update Date

2021-10-01 18:29:18 UTC

HMDB ID

HMDB0244070

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Didecanoyl-sn-glycero-3-phosphocholine

Description

1,2-Didecanoyl-sn-glycero-3-phosphocholine, also known as 1,2-didecanoylphosphatidylcholine, belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review very few articles have been published on 1,2-Didecanoyl-sn-glycero-3-phosphocholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-didecanoyl-sn-glycero-3-phosphocholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Didecanoyl-sn-glycero-3-phosphocholine 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


  Mrv1652309102123162D          

 38 37  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.0822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4092    5.0822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2342    4.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    2.6072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.3927    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2177    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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  2  0  0  0  0
 10 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  2  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 14 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
 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
M  CHG  2  19  -1  23   1
M  END

HMDB0244070
     RDKit          3D
1,2-Didecanoyl-sn-glycero-3-phosphocholine
 94 93  0  0  0  0  0  0  0  0999 V2000
   -2.3684   -4.0399    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.5822    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.7675    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -0.2915    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.4576    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.3690   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    1.1482   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    1.2605   -3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8424   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.1746   -2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.7201   -2.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    0.0658   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4116   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -1.5560   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -2.7256   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -3.8820   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -5.1136   -1.1186 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0133   -6.4436   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -4.9509   -2.7417 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1636   -4.9873   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -4.7347   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -4.5875   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -4.3292   -3.3759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6089   -5.5412   -3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -4.0572   -4.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -3.2541   -3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.1836    0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.1163    2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.3862    2.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.7405    3.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.3203    4.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    1.5683    3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    2.1015    2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    3.3063    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    4.4896    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    5.6860    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    5.4704    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    5.0954    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -4.1219    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -4.2523    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -4.7414    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -2.4424    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -2.2816    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -2.1904    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.8922    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.0483    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -0.1349    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.5306    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    0.1414   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.9312   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.6500   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.1845   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.7507   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.2497   -3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.8788   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6754    0.4206   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.7678   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2561   -2.6011   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -3.9121   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -5.6645   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -5.4078   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -3.6603   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -6.2476   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -5.9784   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -5.2198   -4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -3.7724   -5.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -3.1388   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -4.9213   -4.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -3.4168   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -3.1638   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -2.2889   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -1.6533    4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2497    0.6090    4.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.0900    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6570    1.3919    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.2711    3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    1.2783    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    3.6291    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    3.0679    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.1993    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    4.7867    3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    6.0553    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    6.5245    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    4.6634   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    6.4380   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    6.0482    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    4.5795    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    4.5176   -0.4473 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  2  0
 10 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  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 14 27  1  0
 27 28  1  0
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 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
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
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  7 52  1  0
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  8 54  1  0
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  9 56  1  0
  9 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
M  CHG  2  19  -1  23   1
M  END


  Mrv1652309102123162D          

 38 37  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.0822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4092    5.0822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2342    4.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    2.6072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.3927    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2177    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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  2  0  0  0  0
 10 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  2  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 14 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
 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
M  CHG  2  19  -1  23   1
M  END
> <DATABASE_ID>
HMDB0244070

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3

> <INCHI_KEY>
MLKLDGSYMHFAOC-UHFFFAOYSA-N

> <FORMULA>
C28H56NO8P

> <MOLECULAR_WEIGHT>
565.729

> <EXACT_MASS>
565.374354765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.08282053398477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2,3-bis(decanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.778972399194921

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
160.6531

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2,3-bis(decanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244070
     RDKit          3D
1,2-Didecanoyl-sn-glycero-3-phosphocholine
 94 93  0  0  0  0  0  0  0  0999 V2000
   -2.3684   -4.0399    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.5822    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.7675    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -0.2915    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.4576    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.3690   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    1.1482   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    1.2605   -3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8424   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.1746   -2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.7201   -2.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    0.0658   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4116   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -1.5560   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -2.7256   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1636   -4.9873   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -4.7347   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -4.5875   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -4.3292   -3.3759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6089   -5.5412   -3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -4.0572   -4.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -3.2541   -3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.1836    0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.1163    2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.3862    2.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.7405    3.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.3203    4.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    1.5683    3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    2.1015    2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    3.3063    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    4.4896    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    5.6860    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    5.4704    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    5.0954    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -4.1219    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -4.2523    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -4.7414    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -2.4424    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -2.2816    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -2.1904    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.8922    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.0483    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -0.1349    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.5306    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    0.1414   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.9312   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.6500   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.1845   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.7507   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.2497   -3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.8788   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.9896   -4.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.9454   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.4206   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.7678   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8215    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -2.9575   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.6011   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -3.9121   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -5.6645   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -5.4078   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -3.6603   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -6.2476   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -5.9784   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -5.2198   -4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -3.7724   -5.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -3.1388   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -4.9213   -4.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -3.4168   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -3.1638   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -2.2889   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -1.6533    4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -0.4965    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.6090    4.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.0900    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    2.3323    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    1.3919    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.2711    3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    1.2783    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    3.6291    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    3.0679    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.1993    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    4.7867    3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    6.0553    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    6.5245    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    4.6634   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    6.4380   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    6.0482    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    4.5795    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    4.5176   -0.4473 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  2  0
 10 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  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
 28 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
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
M  CHG  2  19  -1  23   1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      32.436  15.647   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      33.769  13.337   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.437  11.797   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      37.770  11.027   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      37.770   9.487   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      39.310   9.487   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      36.230   9.487   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      37.770   7.947   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      36.437   7.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.437   5.637   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      35.103   4.867   0.000  0.00  0.00           N+1
HETATM   24  C   UNK     0      34.333   6.200   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.873   3.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.769   4.097   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      37.770  14.107   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      39.104  11.797   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.107  14.107   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   14   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   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                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0244070
HETATM    1  C1  UNL     1      -2.368  -4.040   2.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.499  -2.582   2.611  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.707  -1.767   1.341  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.864  -0.292   1.637  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.095   0.458   0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.956   0.369  -0.639  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.440   1.148  -1.806  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.688   1.261  -3.038  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.358   1.842  -3.159  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.745   1.175  -2.521  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.925   1.720  -2.741  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.817   0.066  -1.721  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.062  -0.412  -1.231  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.865  -1.556  -0.303  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.293  -2.726  -1.001  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.263  -3.882  -0.192  1.00  0.00           O  
HETATM   17  P1  UNL     1       0.528  -5.114  -1.119  1.00  0.00           P  
HETATM   18  O4  UNL     1       1.013  -6.444  -0.628  1.00  0.00           O  
HETATM   19  O5  UNL     1       0.939  -4.951  -2.742  1.00  0.00           O1-
HETATM   20  O6  UNL     1      -1.164  -4.987  -0.992  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.729  -4.735  -2.240  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.228  -4.587  -2.132  1.00  0.00           C  
HETATM   23  N1  UNL     1      -3.867  -4.329  -3.376  1.00  0.00           N1+
HETATM   24  C16 UNL     1      -4.609  -5.541  -3.737  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.967  -4.057  -4.466  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.835  -3.254  -3.337  1.00  0.00           C  
HETATM   27  O7  UNL     1       1.128  -1.184   0.857  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.766  -1.116   2.108  1.00  0.00           C  
HETATM   29  O8  UNL     1       2.992  -1.386   2.174  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.080  -0.741   3.363  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.867   0.320   4.124  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.006   1.568   3.246  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.639   2.101   2.882  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.650   3.306   2.011  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.362   4.490   2.598  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.350   5.686   1.701  1.00  0.00           C  
HETATM   37  C27 UNL     1       2.007   5.470   0.358  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.460   5.095   0.455  1.00  0.00           C  
HETATM   39  H1  UNL     1      -1.368  -4.122   1.695  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.118  -4.252   1.358  1.00  0.00           H  
HETATM   41  H3  UNL     1      -2.462  -4.741   3.008  1.00  0.00           H  
HETATM   42  H4  UNL     1      -3.330  -2.442   3.326  1.00  0.00           H  
HETATM   43  H5  UNL     1      -1.531  -2.282   3.043  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.579  -2.190   0.812  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.775  -1.892   0.762  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.942   0.048   2.124  1.00  0.00           H  
HETATM   47  H9  UNL     1      -3.679  -0.135   2.394  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.249   1.531   0.640  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.996   0.141  -0.176  1.00  0.00           H  
HETATM   50  H12 UNL     1      -1.076   0.931  -0.223  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.658  -0.650  -0.801  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.740   2.185  -1.404  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.483   0.751  -2.085  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.751   0.250  -3.595  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.369   1.879  -3.755  1.00  0.00           H  
HETATM   56  H18 UNL     1      -0.072   1.990  -4.272  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.350   2.945  -2.834  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.675   0.421  -0.789  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.672  -0.768  -2.091  1.00  0.00           H  
HETATM   60  H22 UNL     1       2.906  -1.822   0.060  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.908  -2.958  -1.894  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.256  -2.601  -1.350  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.248  -3.912  -2.772  1.00  0.00           H  
HETATM   64  H26 UNL     1      -1.506  -5.664  -2.843  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.665  -5.408  -1.560  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.380  -3.660  -1.502  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.933  -6.248  -4.237  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.098  -5.978  -2.838  1.00  0.00           H  
HETATM   69  H31 UNL     1      -5.416  -5.220  -4.427  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.616  -3.772  -5.348  1.00  0.00           H  
HETATM   71  H33 UNL     1      -2.353  -3.139  -4.292  1.00  0.00           H  
HETATM   72  H34 UNL     1      -2.375  -4.921  -4.794  1.00  0.00           H  
HETATM   73  H35 UNL     1      -5.647  -3.417  -4.097  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.287  -3.164  -2.329  1.00  0.00           H  
HETATM   75  H37 UNL     1      -4.358  -2.289  -3.631  1.00  0.00           H  
HETATM   76  H38 UNL     1       1.139  -1.653   4.031  1.00  0.00           H  
HETATM   77  H39 UNL     1       0.031  -0.497   3.280  1.00  0.00           H  
HETATM   78  H40 UNL     1       1.250   0.609   4.992  1.00  0.00           H  
HETATM   79  H41 UNL     1       2.818  -0.090   4.443  1.00  0.00           H  
HETATM   80  H42 UNL     1       2.489   2.332   3.887  1.00  0.00           H  
HETATM   81  H43 UNL     1       2.657   1.392   2.387  1.00  0.00           H  
HETATM   82  H44 UNL     1       0.012   2.271   3.756  1.00  0.00           H  
HETATM   83  H45 UNL     1       0.151   1.278   2.279  1.00  0.00           H  
HETATM   84  H46 UNL     1      -0.428   3.629   1.905  1.00  0.00           H  
HETATM   85  H47 UNL     1       0.978   3.068   0.984  1.00  0.00           H  
HETATM   86  H48 UNL     1       2.413   4.199   2.783  1.00  0.00           H  
HETATM   87  H49 UNL     1       0.858   4.787   3.563  1.00  0.00           H  
HETATM   88  H50 UNL     1       0.313   6.055   1.496  1.00  0.00           H  
HETATM   89  H51 UNL     1       1.942   6.525   2.177  1.00  0.00           H  
HETATM   90  H52 UNL     1       1.472   4.663  -0.156  1.00  0.00           H  
HETATM   91  H53 UNL     1       1.928   6.438  -0.199  1.00  0.00           H  
HETATM   92  H54 UNL     1       4.067   6.048   0.419  1.00  0.00           H  
HETATM   93  H55 UNL     1       3.760   4.579   1.362  1.00  0.00           H  
HETATM   94  H56 UNL     1       3.799   4.518  -0.447  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   58   59
CONECT   14   15   27   60
CONECT   15   16   61   62
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   20   21
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25   26
CONECT   24   67   68   69
CONECT   25   70   71   72
CONECT   26   73   74   75
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33   80   81
CONECT   33   34   82   83
CONECT   34   35   84   85
CONECT   35   36   86   87
CONECT   36   37   88   89
CONECT   37   38   90   91
CONECT   38   92   93   94
END

HMDB0244070
     RDKit          3D
1,2-Didecanoyl-sn-glycero-3-phosphocholine
 94 93  0  0  0  0  0  0  0  0999 V2000
   -2.3684   -4.0399    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.5822    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.7675    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -0.2915    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.4576    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.3690   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    1.1482   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    1.2605   -3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8424   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.1746   -2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.7201   -2.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    0.0658   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4116   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -1.5560   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -2.7256   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -3.8820   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -5.1136   -1.1186 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0133   -6.4436   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -4.9509   -2.7417 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1636   -4.9873   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -4.7347   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -4.5875   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -4.3292   -3.3759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6089   -5.5412   -3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -4.0572   -4.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -3.2541   -3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.1836    0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.1163    2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.3862    2.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.7405    3.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.3203    4.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    1.5683    3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    2.1015    2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    3.3063    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    4.4896    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    5.6860    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    5.4704    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    5.0954    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -4.1219    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -4.2523    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -4.7414    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -2.4424    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -2.2816    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -2.1904    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.8922    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.0483    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -0.1349    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.5306    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    0.1414   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.9312   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.6500   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.1845   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.7507   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.2497   -3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.8788   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.9896   -4.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.9454   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.4206   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.7678   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8215    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -2.9575   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.6011   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -3.9121   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -5.6645   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -5.4078   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -3.6603   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -6.2476   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -5.9784   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -5.2198   -4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -3.7724   -5.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -3.1388   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -4.9213   -4.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -3.4168   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -3.1638   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -2.2889   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -1.6533    4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -0.4965    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.6090    4.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.0900    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    2.3323    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    1.3919    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.2711    3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    1.2783    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    3.6291    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    3.0679    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.1993    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    4.7867    3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    6.0553    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    6.5245    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    4.6634   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    6.4380   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    6.0482    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    4.5795    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    4.5176   -0.4473 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  2  0
 10 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  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
 28 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
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
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 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
M  CHG  2  19  -1  23   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dicapryl-sn-3-glycerophosphocholine	HMDB
1,2-Dicapryl-sn-glycero-3-phosphocholine	HMDB
1,2-Didecanoylphosphatidylcholine	HMDB
1,2-Didecanoylphosphatidylcholine, (L)-isomer	HMDB
Dicaprylphosphatidylcholine	HMDB
Didecanoyl-L-alpha-phosphatidylcholine	HMDB

Chemical Formula

C₂₈H₅₆NO₈P

Average Molecular Weight

565.729

Monoisotopic Molecular Weight

565.374354765

IUPAC Name

(2-{[2,3-bis(decanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2,3-bis(decanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3

InChI Key

MLKLDGSYMHFAOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.45	ALOGPS
logP	2.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	160.65 m³·mol⁻¹	ChemAxon
Polarizability	66.08 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]+	242.542	30932474
DeepCCS	[M-H]-	239.761	30932474
DeepCCS	[M-2H]-	273.534	30932474
DeepCCS	[M+Na]+	250.039	30932474
AllCCS	[M+H]+	250.5	32859911
AllCCS	[M+H-H2O]+	249.7	32859911
AllCCS	[M+NH4]+	251.2	32859911
AllCCS	[M+Na]+	251.4	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	240.7	32859911
AllCCS	[M+HCOO]-	243.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.27 minutes	32390414
Predicted by Siyang on May 30, 2022	22.0217 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3522.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	279.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	587.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1113.3 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	1006.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	458.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2437.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	721.8 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	2523.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	628.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	190.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	164.4 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Didecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	3864.8	Standard polar	33892256
1,2-Didecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	3171.3	Standard non polar	33892256
1,2-Didecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	3509.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 10V, Negative-QTOF	splash10-0udi-0000009000-3bef6a7d93d027ef9325	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 20V, Negative-QTOF	splash10-0udi-0100009000-ceecc9116fb2c78890aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 40V, Negative-QTOF	splash10-0ur0-0900009000-2aa6d4fbcd23a6c304bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-014i-0000090000-809fb679c21f663c623b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-0159-0600090000-f170b696f331b7efc99c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-001i-1902130000-ff1537434649c959b6a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-00di-0000090000-757013e8af1bf586d19c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-00di-0000090000-5bd846ed6f1cd446630c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-000i-0109330000-c3d00b397ea2e5668875	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-000i-0000090000-725871e8f0ce84ffbda5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-000i-0000090000-6b4133ecee932d816038	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Didecanoyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0a4j-0601920000-5b5fb97b3bdf6e3f27f6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

146016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

166886

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 ]

Enzymes

Enzyme Details

1. Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

General function:: Involved in catalytic activity
Specific function:: Hydrolyzes lysophospholipids to produce lysophosphatidic acid (LPA) in extracellular fluids. Major substrate is lysophosphatidylcholine. Also can act on sphingosylphosphphorylcholine producing sphingosine-1-phosphate, a modulator of cell motility. Can hydrolyze, in vitro, bis-pNPP, to some extent pNP-TMP, and barely ATP. Involved in several motility-related processes such as angiogenesis and neurite outgrowth. Acts as an angiogenic factor by stimulating migration of smooth muscle cells and microtubule formation. Stimulates migration of melanoma cells, probably via a pertussis toxin-sensitive G protein. May have a role in induction of parturition. Possible involvement in cell proliferation and adipose tissue development. Tumor cell motility-stimulating factor.
Gene Name:: ENPP2
Uniprot ID:: Q13822
Molecular weight:: 98992.78

Enzyme Details

2. Choline/ethanolaminephosphotransferase 1

General function:: Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:: Catalyzes both phosphatidylcholine and phosphatidylethanolamine biosynthesis from CDP-choline and CDP-ethanolamine, respectively. Involved in protein-dependent process of phospholipid transport to distribute phosphatidyl choline to the lumenal surface. Has a higher cholinephosphotransferase activity than ethanolaminephosphotransferase activity.
Gene Name:: CEPT1
Uniprot ID:: Q9Y6K0
Molecular weight:: 46553.135

Enzyme Details

3. Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

General function:: Not Available
Specific function:: Hydrolyzes lysophospholipids to produce the signaling molecule lysophosphatidic acid (LPA) in extracellular fluids (PubMed:12633853, PubMed:29259743, PubMed:27660691, PubMed:27268273, PubMed:27075612, PubMed:12354767). Major substrate is lysophosphatidylcholine (PubMed:12119361, PubMed:27660691, PubMed:27268273, PubMed:27075612, PubMed:12176993). Also can act on sphingosylphosphorylcholine producing sphingosine-1-phosphate, a modulator of cell motility (PubMed:12119361). Can hydrolyze, in vitro, bis-pNPP, to some extent pNP-TMP, and barely ATP (PubMed:12633853, PubMed:27268273). Involved in several motility-related processes such as angiogenesis and neurite outgrowth. Acts as an angiogenic factor by stimulating migration of smooth muscle cells and microtubule formation. Stimulates migration of melanoma cells, probably via a pertussis toxin-sensitive G protein. May have a role in induction of parturition. Possible involvement in cell proliferation and adipose tissue development. Tumor cell motility-stimulating factor (By similarity). Required for LPA production in activated platelets, cleaves the sn-1 lysophospholipids to generate sn-1 lysophosphatidic acids containing predominantly 18:2 and 20:4 fatty acids (By similarity). Shows a preference for the sn-1 to the sn-2 isomer of 1-O-alkyl-sn-glycero-3-phosphocholine (lyso-PAF) (By similarity).
Gene Name:: ENPP2
Uniprot ID:: Q64610
Molecular weight:: 101575.51

Showing metabocard for 1,2-Didecanoyl-sn-glycero-3-phosphocholine (HMDB0244070)

MOL for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

3D MOL for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

3D SDF for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

PDB for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

3D PDB for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

SMILES for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

INCHI for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

Structure for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

3D Structure for HMDB0244070 (1,2-Didecanoyl-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes