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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-06-02 21:18:27 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240647

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Docosahexaenoylcholine

Description

Docosahexaenoylcholine, also known as choline docosahexaenoate, belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Based on a literature review very few articles have been published on Docosahexaenoylcholine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306022023222D          

 30 29  0  0  0  0            999 V2000
    8.9309   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2177   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328   -0.2059    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.6497   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7848    0.2885    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  27   1
M  END

HMDB0240647
     RDKit          3D
Docosahexaenoylcholine
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.4287    3.8552    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    2.7905    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178    1.7485    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    0.4941    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267   -0.0372    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423   -1.0719   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346   -2.3042   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -2.8445   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -3.4205   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -3.0471   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.9514   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.8626   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.5521   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.2107   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.2559    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.0302    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.6610   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.4096    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.1525   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.1452   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.8805   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    0.2256    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818   -0.3945    1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676    0.2393    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163   -0.3938    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4376   -0.2600    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8898    1.0795   -0.0370 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.1547    2.0753    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7342    1.3922   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2999    1.2499    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    4.7903    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    3.9753    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    3.3973    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    2.5121   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    3.3462   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3257    2.0487    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834   -0.2269    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -0.4510    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    0.7709   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723   -0.7838   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -3.0584   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -2.2720    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -3.7527    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -4.2513   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -3.5319   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -1.4463    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -2.2646    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.3294   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    0.2397   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.7108   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.0386    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.2900    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.7553    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.1008   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.4195   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.1916    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -1.7278    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.3798   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -0.7024   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.6047   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    1.3950    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169    0.0076    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -1.4776    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1916   -0.7736    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4776   -0.8511   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0736    1.8718    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7439    3.0312    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    2.3199    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0010    0.5143   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3509    2.2687   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6697    1.6791   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5749    2.2829   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8379    0.5518   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5469    1.0412    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  CHG  1  27   1
M  END


  Mrv1652306022023222D          

 30 29  0  0  0  0            999 V2000
    8.9309   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2177   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328   -0.2059    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.6497   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7848    0.2885    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
HMDB0240647

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)30-26-25-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3/q+1/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-

> <INCHI_KEY>
OQLFEDZOXQQFGP-WSDBEMKQSA-N

> <FORMULA>
C27H44NO2

> <MOLECULAR_WEIGHT>
414.653

> <EXACT_MASS>
414.336656081

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.10898863134279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]ethyl}trimethylazanium

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7546667895282555

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.050587896076941

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
150.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]ethyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240647
     RDKit          3D
Docosahexaenoylcholine
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.4287    3.8552    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    2.7905    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178    1.7485    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    0.4941    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267   -0.0372    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423   -1.0719   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346   -2.3042   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -2.8445   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -3.4205   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -3.0471   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.9514   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.8626   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.5521   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.2107   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.2559    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.0302    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.6610   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.4096    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.1525   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.1452   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.8805   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    0.2256    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818   -0.3945    1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676    0.2393    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163   -0.3938    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4376   -0.2600    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8898    1.0795   -0.0370 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.1547    2.0753    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7342    1.3922   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2999    1.2499    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    4.7903    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    3.9753    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    3.3973    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    2.5121   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    3.3462   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3257    2.0487    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834   -0.2269    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -0.4510    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    0.7709   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723   -0.7838   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -3.0584   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -2.2720    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -3.7527    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -4.2513   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -3.5319   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -1.4463    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -2.2646    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.3294   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    0.2397   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.7108   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.0386    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.2900    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.7553    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.1008   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.4195   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.1916    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -1.7278    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.3798   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -0.7024   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.6047   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    1.3950    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169    0.0076    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -1.4776    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1916   -0.7736    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4776   -0.8511   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0736    1.8718    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7439    3.0312    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    2.3199    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0010    0.5143   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3509    2.2687   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6697    1.6791   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5749    2.2829   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8379    0.5518   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5469    1.0412    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  CHG  1  27   1
M  END

HEADER    PROTEIN                                 02-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JUN-20         0                                  
HETATM    1  C   UNK     0      16.671  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.337  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.004  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.670  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.336  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.003  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.669  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.000  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.334  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.003  -1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.336  -0.384   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.671  -1.153   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -11.336   1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -14.005  -0.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.340  -1.153   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -16.675  -0.384   0.000  0.00  0.00           N+1
HETATM   28  C   UNK     0     -18.013  -1.157   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.675   1.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.265   0.539   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                                                       
CONECT   22   23   24   21                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0240647
HETATM    1  C1  UNL     1       8.429   3.855   1.145  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.146   2.790   0.294  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.618   1.749   1.204  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.277   0.494   1.174  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.327  -0.037   0.164  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.042  -1.072  -0.616  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.635  -2.304  -0.681  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.439  -2.845  -0.017  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.510  -3.420  -0.994  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.280  -3.047  -1.203  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.659  -1.951  -0.444  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.191  -0.863  -1.362  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.915  -0.552  -1.405  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.854  -1.211  -0.597  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.169  -0.256   0.281  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.107   0.030   0.302  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.010  -0.661  -0.647  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.059  -1.410   0.118  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.318  -1.152  -0.050  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.845  -0.145  -0.968  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.636   0.881  -0.135  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.761   0.226   0.585  1.00  0.00           C  
HETATM   23  O1  UNL     1      -5.582  -0.395   1.689  1.00  0.00           O  
HETATM   24  O2  UNL     1      -7.068   0.239   0.118  1.00  0.00           O  
HETATM   25  C23 UNL     1      -8.116  -0.394   0.826  1.00  0.00           C  
HETATM   26  C24 UNL     1      -9.438  -0.260   0.150  1.00  0.00           C  
HETATM   27  N1  UNL     1      -9.890   1.080  -0.037  1.00  0.00           N1+
HETATM   28  C25 UNL     1      -9.155   2.075   0.683  1.00  0.00           C  
HETATM   29  C26 UNL     1      -9.734   1.392  -1.467  1.00  0.00           C  
HETATM   30  C27 UNL     1     -11.300   1.250   0.253  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.300   4.790   0.581  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.009   3.975   2.083  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.450   3.397   1.438  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.520   2.512  -0.529  1.00  0.00           H  
HETATM   35  H5  UNL     1      10.041   3.346  -0.153  1.00  0.00           H  
HETATM   36  H6  UNL     1      10.326   2.049   1.987  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.683  -0.227   1.901  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.433  -0.451   0.693  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.938   0.771  -0.460  1.00  0.00           H  
HETATM   40  H10 UNL     1       9.972  -0.784  -1.173  1.00  0.00           H  
HETATM   41  H11 UNL     1       9.213  -3.058  -1.284  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.967  -2.272   0.741  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.876  -3.753   0.596  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.891  -4.251  -1.613  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.639  -3.532  -1.959  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.440  -1.446   0.206  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.890  -2.265   0.244  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.896  -0.329  -1.990  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.614   0.240  -2.078  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.207  -1.711  -1.362  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.205  -2.039   0.030  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.792   0.290   1.012  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.567   0.755   0.980  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.418   0.101  -1.332  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.504  -1.419  -1.237  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.734  -2.192   0.834  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.053  -1.728   0.534  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.163   0.380  -1.597  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.591  -0.702  -1.629  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.047   1.605  -0.849  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.940   1.395   0.532  1.00  0.00           H  
HETATM   62  H32 UNL     1      -8.217   0.008   1.867  1.00  0.00           H  
HETATM   63  H33 UNL     1      -7.903  -1.478   0.940  1.00  0.00           H  
HETATM   64  H34 UNL     1     -10.192  -0.774   0.811  1.00  0.00           H  
HETATM   65  H35 UNL     1      -9.478  -0.851  -0.807  1.00  0.00           H  
HETATM   66  H36 UNL     1      -9.074   1.872   1.771  1.00  0.00           H  
HETATM   67  H37 UNL     1      -9.744   3.031   0.605  1.00  0.00           H  
HETATM   68  H38 UNL     1      -8.169   2.320   0.224  1.00  0.00           H  
HETATM   69  H39 UNL     1     -10.001   0.514  -2.092  1.00  0.00           H  
HETATM   70  H40 UNL     1     -10.351   2.269  -1.669  1.00  0.00           H  
HETATM   71  H41 UNL     1      -8.670   1.679  -1.612  1.00  0.00           H  
HETATM   72  H42 UNL     1     -11.575   2.283  -0.035  1.00  0.00           H  
HETATM   73  H43 UNL     1     -11.838   0.552  -0.443  1.00  0.00           H  
HETATM   74  H44 UNL     1     -11.547   1.041   1.307  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    4   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   40
CONECT    7    8   41
CONECT    8    9   42   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   13   48
CONECT   13   14   49
CONECT   14   15   50   51
CONECT   15   16   16   52
CONECT   16   17   53
CONECT   17   18   54   55
CONECT   18   19   19   56
CONECT   19   20   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   29   30
CONECT   28   66   67   68
CONECT   29   69   70   71
CONECT   30   72   73   74
END

HMDB0240647
     RDKit          3D
Docosahexaenoylcholine
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.4287    3.8552    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    2.7905    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178    1.7485    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    0.4941    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267   -0.0372    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423   -1.0719   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346   -2.3042   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -2.8445   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -3.4205   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -3.0471   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.9514   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.8626   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.5521   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.2107   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.2559    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.0302    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.6610   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.4096    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.1525   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.1452   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.8805   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    0.2256    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818   -0.3945    1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676    0.2393    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163   -0.3938    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4376   -0.2600    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8898    1.0795   -0.0370 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.1547    2.0753    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7342    1.3922   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2999    1.2499    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    4.7903    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    3.9753    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    3.3973    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    2.5121   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    3.3462   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3257    2.0487    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834   -0.2269    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -0.4510    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    0.7709   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723   -0.7838   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -3.0584   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -2.2720    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -3.7527    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -4.2513   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -3.5319   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -1.4463    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -2.2646    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.3294   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    0.2397   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.7108   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.0386    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.2900    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.7553    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.1008   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.4195   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.1916    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -1.7278    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.3798   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -0.7024   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.6047   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    1.3950    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2169    0.0076    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -1.4776    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1916   -0.7736    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4776   -0.8511   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0736    1.8718    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7439    3.0312    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    2.3199    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0010    0.5143   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3509    2.2687   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6697    1.6791   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5749    2.2829   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8379    0.5518   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5469    1.0412    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  CHG  1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Choline docosahexaenoate	HMDB
Choline docosahexaenoic acid	HMDB
Docosahexaenoylcholine	HMDB

Chemical Formula

C₂₇H₄₄NO₂

Average Molecular Weight

414.653

Monoisotopic Molecular Weight

414.336656081

IUPAC Name

{2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]ethyl}trimethylazanium

Traditional Name

{2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]ethyl}trimethylazanium

CAS Registry Number

727355-09-1

SMILES

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C27H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)30-26-25-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3/q+1/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-

InChI Key

OQLFEDZOXQQFGP-WSDBEMKQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Acyl cholines

Alternative Parents

Substituents

Acyl choline
Fatty acid ester
Fatty acyl
Tetraalkylammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Amine
Organic cation
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: 31396400)

Source

Exogenous

Exogenous (HMDB: HMDB0240647)

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	3.12	ALOGPS
logP	2.75	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	150.09 m³·mol⁻¹	ChemAxon
Polarizability	50.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	221.229	30932474
DeepCCS	[M-H]-	218.871	30932474
DeepCCS	[M-2H]-	251.756	30932474
DeepCCS	[M+Na]+	227.323	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Docosahexaenoylcholine	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC[N+](C)(C)C	3637.6	Standard polar	33892256
Docosahexaenoylcholine	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC[N+](C)(C)C	2524.6	Standard non polar	33892256
Docosahexaenoylcholine	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC[N+](C)(C)C	2870.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Docosahexaenoylcholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	Adult (>18 years old)	Both	Normal	31396400	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

7998856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9823108

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

Zarei I, Oppel RC, Borresen EC, Brown RJ, Ryan EP: Modulation of plasma and urine metabolome in colorectal cancer survivors consuming rice bran. Integr Food Nutr Metab. 2019 May;6(3). doi: 10.15761/IFNM.1000252. Epub 2019 Apr 5. [PubMed:31396400 ]

Showing metabocard for Docosahexaenoylcholine (HMDB0240647)

MOL for HMDB0240647 (Docosahexaenoylcholine)

3D MOL for HMDB0240647 (Docosahexaenoylcholine)

3D SDF for HMDB0240647 (Docosahexaenoylcholine)

3D-SDF for HMDB0240647 (Docosahexaenoylcholine)

PDB for HMDB0240647 (Docosahexaenoylcholine)

3D PDB for HMDB0240647 (Docosahexaenoylcholine)

SMILES for HMDB0240647 (Docosahexaenoylcholine)

INCHI for HMDB0240647 (Docosahexaenoylcholine)

Structure for HMDB0240647 (Docosahexaenoylcholine)

3D Structure for HMDB0240647 (Docosahexaenoylcholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra